Zinc Sulfate

• Identification
• Experimental evidence
• Physicochemical properties
• ADMET properties
• Descriptors
• Chemical-gene interaction
• Chemical-phenotype interaction
• Chemical-disease association
• ToxCast endpoints
• Associated AOPs
• Presence in consumer products
• Presence in chemical regulation or guideline
• Presence in human biospecimen

Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	11.1820736666667
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	156.230987543617
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1054.37666733333
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	7.340886
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	436.565695273125
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	10.804878
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	141.0831341805
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	512.92794
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	2.3258
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	2.26851851851852
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	359.356494220678
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	13.351716
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	185.4512858025
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	255.968001
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.643204
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	49
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	216.390776964357
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.0683140792648593
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.296473222222222
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	3.18765995930347
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	330.443831333333
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	3.43499255555556
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	54.4581619304608
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.0819768951178311
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.121414222222222
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-2.50775299960997
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-56.214678
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	-1.08469255555556
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-23.6132699135649
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.0204942237794578
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.125788444444444
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1.55496369266336
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	118.962649
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.37905877777778
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	23.399897775903
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	26.6468119466667
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	13.208
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.410886442236592
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	6
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	67.092442
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	937.385925261701
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	6326.260004
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	44.045316
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	2619.39417163875
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	43.219512
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	564.332536722
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	2051.71176
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	9.3032
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	9.07407407407407
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	1437.42597688271
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	80.110296
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1112.707714815
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	1535.808006
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	3.859224
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	294
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	1298.34466178614
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.409884475589156
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.77883933333333
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	19.1259597558208
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1982.662988
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	20.6099553333333
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	326.748971582765
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.327907580471325
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.485656888888889
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-10.0310119984399
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-224.858712
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	-4.33877022222222
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-94.4530796542595
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.122965342676747
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.754730666666667
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	9.32978215598019
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	713.775893999999
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	8.27435266666666
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	140.399386655418
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.629701830458085
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.200246748208921
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	5.80487661196731
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	-9.72482154359966e-07
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	63.9291423150245
PaDEL	2D	BCUTw.1l	nhigh lowest atom weighted BCUTS	BCUT descriptor	15.9916047440616
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	90.7164928725825
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.484196257020611
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.575431461843639
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.408764795176972
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	4
PaDEL	2D	bpol	Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)	BPol descriptor	8.392
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.5
RDKit	2D	Chi0n	Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	2.74834823350586
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	6.53197264742181
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	0.666666666666667
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2
RDKit	2D	Chi2n	Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	0.408248290463863
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.22474487139159
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.33333333333333
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.09749375012019
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.52832083357372
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	2.58496250072116
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	2.58496250072116
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	2.58496250072116
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	-1.0267
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	3.6143
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	2
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	-589934600
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.963431545755221
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	709.782712893384
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	7.27667064256454
RDKit	2D	EState_VSA1	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	10.3990005816496
RDKit	2D	EState_VSA2	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	19.4779688988713
RDKit	2D	EState_VSA9	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	17.5232967317097
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	159.88087168
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	1.16666666666667
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.16666666666667
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	1.16666666666667
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	14.06
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	3.125
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.682761212461009
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	1.38748914788047
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.325264205971045
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.533917217287839
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.722688007494767
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge descriptor	3
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	0.493376623376623
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	2
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	4
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	6
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	161.453
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.25162916738782
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.48746875060096
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.05664166714744
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.011066119018098
RDKit	2D	Ipc	the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.	Topological descriptor	3.60964047443681
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.75
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.75
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	9.70518236007445
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	2.63053346919559
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	225.271631468153
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	9.375
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	2.22222222222222
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	47.8895105942925
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	-0.2597
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	1.20666666666667
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-1.2
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.409528460318133
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-0.786706559553465
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-0.170118709050113
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	-0.315777265310586
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-0.433603872707223
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.3
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.424282650222486
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	0.487807266934186
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	0.36000868444113
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.401473585596967
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	0.429685779806211
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	8.52083333333333
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	2
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	8.52083333333333
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	2
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	0.4639
PaDEL	2D	MDEO.11	Molecular distance edge between all primary oxygens	MDE descriptor	3
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.407825249501
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	47.5544568192352
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	30.6753273508568
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	16.9008932499577
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.758768616672658
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-5.16666666666667
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.758768616672658
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.003
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.739
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.742
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	0.631
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	1.674
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	1.66
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	0.8
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	-1.3405
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	10.4746
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	161.453
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	1.18343313373254
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	6
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	1.17581699346405
Pybel	2D	MR	molar refractivity	Molecular property descriptor	10.5188
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	1.20150521971352
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.949855247981546
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	161.4426
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	159.88087168
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	8.54110501146255
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	3.04452243772342
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	3.49650756146648
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	4.39444915467244
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	4.85981240436167
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	5.77144112313002
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	6.24027584517077
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	7.15539630189673
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	7.6251071482389
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	6
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain descriptor	4
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System descriptor	4
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	4
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	4
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count descriptor	2
PaDEL	2D	nBondsD2	Total number of double bonds	PaDEL Bond Count descriptor	2
PaDEL	2D	nBondsM	Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).	PaDEL Bond Count descriptor	2
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	2
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	2
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	2
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count descriptor	4
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	4
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	4
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	4
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	6
PaDEL	2D	nO	Number of oxygen atoms	Atom Count descriptor	4
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	4
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.267954579441564
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.968320218761942
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	2
PaDEL	2D	nS	Number of sulphur atoms	Atom Count descriptor	1
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	4
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	6
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	32
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.366054841943725
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	9.10549974738073
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	19.4779688988713
RDKit	2D	PEOE_VSA2	MOE Charge VSA Descriptor 2	MOE-type descriptor	8.41779698432894
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	10.3990005816496
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.999000000999
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	1.94591014905531
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	2.63905732961526
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	87.5031451566995
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	316.214280931785
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	326.559618197465
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.250172219594178
PaDEL	2D	R_TpiPCTPC	Ratio of total conventional bond order (up to order 10) with total path count (up to order 10)	Path Count descriptor	1.5625
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	1.50385431804659
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.5
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	7.24
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	2
PaDEL	2D	SC.3	Simple cluster, order 3	ChiCluster descriptor	2
PaDEL	2D	SC.4	Simple cluster, order 4	ChiCluster descriptor	0.5
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	44.446951497006
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.484196257020611
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.575431461843639
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.408764795176972
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	17.5232967317097
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	29.8769694805209
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	37.001265630581
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	10.3990005816496
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	7.10059880239521
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	4472135956.92745
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	14.5498344352707
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	4472135950.52745
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	9.27491721763537
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	7.05490196078432
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.541526816304913
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	745355992.821241
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	2.42497240587846
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	2236067978.46372
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	7.27491721763537
PaDEL	2D	SRW10	Self-returning walk count of order 10	WalkCount descriptor	7.6251071482389
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	2.19722457733622
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	3.49650756146648
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	4.85981240436167
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	6.24027584517077
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	7.20903131828114
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	5.69913148788927
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	7.50977500432694
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	8.92481250360578
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	6.33985000288462
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	999999999
PaDEL	2D	TopoPSA	Topological polar surface area	TPSA descriptor	88.64
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological descriptor	999999
PaDEL	2D	topoShape	Petitjean topological shape index	Topological descriptor	999.000999000999
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	16
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	3.25809653802148
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	80.26
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	88.64
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	7.91388671485608
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	61.128616988123
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	3.58496250072116
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.874032047260307
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.145672007876718
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	-0.080782941991766
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	12.6491106446333
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	4e+06
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	2.10818510743889
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	666666.666666667
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	1.52255214475798
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	9.1210829514505
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	34.0833333333333
RDKit	2D	VSA_EState9	VSA EState Descriptor 9	MOE-type descriptor	-5.16666666666667
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	5000000011
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	9.5
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	1.58333333333333
PaDEL	2D	WTPT.3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path descriptor	13
PaDEL	2D	WTPT.4	Sum of path lengths starting from oxygens	PaDEL Weighted Path descriptor	9
PaDEL	2D	XLogP	XLogP	XLogP descriptor	-1.764
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	20
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	32.2972458542469
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	23.7995000096154
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	16.906266674359

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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.