IMPPAT Phytochemical information: 
Dibutyl phthalate
Dibutyl phthalate
Summary

SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
DeepSMILES: CCCCOC=O)cccccc6C=O)OCCCC
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzoic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Shikimic acids and derivatives|Simple phenolic acids
Synonymous chemical names:
buthyl phthalate, butyl phthalate, di-n-butyl phthalate, dibutvl dhthalate, dibutyl phthalate, dibutyl phthalate, dibutyl phthalate18.84, dibutyl phthalateb, dibutylphthalate, n-butyl phthalate
External chemical identifiers:
CID:3026; ChEMBL:CHEMBL272485; ChEBI:34687; ZINC:ZINC000001693431; FDASRS:2286E5R2KE; SureChEMBL:SCHEMBL24051; MolPort-003-665-474
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dibutyl phthalate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Dibutyl phthalate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.54
Dibutyl phthalate
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.8
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Dibutyl phthalate
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000206249ESR1728
ENSP00000258743IL6700
ENSP00000262209TRPA1700
ENSP00000270202AKT1700
ENSP00000275493EGFR700
ENSP00000312286PLA2G1B794
ENSP00000314151KLK3700
ENSP00000316786HSD11B2700
ENSP00000318820TPO700
ENSP00000324806GSK3B700
ENSP00000334061HDAC6700
ENSP00000336528NR1I2700
ENSP00000350941SRC700
ENSP00000356958NR1I3938
ENSP00000361125VEGFA700
ENSP00000363822AR734
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.