IMPPAT Phytochemical information: 
Ethane, 1,1,2,2-tetrachloro-

Ethane, 1,1,2,2-tetrachloro-
Summary

SMILES: ClC(C(Cl)Cl)Cl
InChI: InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
InChIKey: QPFMBZIOSGYJDE-UHFFFAOYSA-N
DeepSMILES: ClCCCl)Cl))Cl
Functional groups: CCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organohalogen compounds
ClassyFire Class: Organochlorides
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Halogenated hydrocarbons
Synonymous chemical names:
Ethane, 1,1,2,2-tetrachloro-
External chemical identifiers:
ChEMBL:CHEMBL47258; ChEBI:CHEBI:36026; ZINC:ZINC000008585904; FDASRS:1L6BI049XV; SureChEMBL:SCHEMBL2564; Molport-003-925-231
Chemical structure download


Ethane, 1,1,2,2-tetrachloro-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 167.85
Log P RDKit 2.59
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Ethane, 1,1,2,2-tetrachloro-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.527312


Ethane, 1,1,2,2-tetrachloro-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.63
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No