Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AB2T8N4T4C
EPA CompTox DTXSID50168427

Structure

InChI Key CAYQIZIAYYNFCS-UHFFFAOYSA-N
Smiles OB(O)c1ccc(Cl)cc1
InChI
InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6B1Cl1O2
Molecular Weight 156.01
AlogP 0.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1679-18-1
NORMAN SUSDAT
FDA SRS AB2T8N4T4C
PubChem 74299
ChemSpider 66902.0