IMPPAT Phytochemical information: 
2-Chloroethanol

2-Chloroethanol
Summary

SMILES: OCCCl
InChI: InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
InChIKey: SZIFAVKTNFCBPC-UHFFFAOYSA-N
DeepSMILES: OCCCl
Functional groups: CO; CCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organohalogen compounds
ClassyFire Class: Halohydrins
ClassyFire Subclass: Chlorohydrins
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols
Synonymous chemical names:
2-chloroethanol
External chemical identifiers:
CID:CID_34; ChEMBL:CHEMBL191244; ChEBI:CHEBI:28200; ZINC:ZINC000008220697; FDASRS:753N66IHAN; SureChEMBL:SCHEMBL24987; MolPort-000-872-024
Chemical structure download


2-Chloroethanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 80.51
Log P RDKit 0.22
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 4
Number of heteroatoms RDKit 2
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


2-Chloroethanol
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 3
Ghose rule RDKit Failed
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 0.45


2-Chloroethanol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.77
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