Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80312875

Structure

InChI Key XWQPXHSGRKRZPV-UHFFFAOYSA-N
Smiles CN(C=O)C1=CC=C(Cl)C=C1
InChI
InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O1
Molecular Weight 169.03
AlogP 1.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 26772-93-0
NORMAN SUSDAT
PubChem 319488
ChemSpider 282845.0