Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U65T5SBV9A
EPA CompTox DTXSID70193392

Structure

InChI Key QVCZOTVTRWNPAF-UHFFFAOYSA-N
Smiles Cc1cc(Cl)c(cc1)N=C=O
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O1
Molecular Weight 167.01
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.43
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 40398-00-3
NORMAN SUSDAT
FDA SRS U65T5SBV9A
PubChem 3016182
ChemSpider 2284176.0