Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067390

Structure

InChI Key UKTKKMZDESVUEE-UHFFFAOYSA-N
Smiles Cc1ccc(cc1Cl)N=C=O
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/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 28479-22-3
NORMAN SUSDAT
PubChem 62832
ChemSpider 56566.0