Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9VD6YG0B0C
EPA CompTox DTXSID1062099

Structure

InChI Key NDXRPDJVAUCBOH-UHFFFAOYSA-N
Smiles COc1cccc(OC)c1C(=O)Cl
InChI
InChI=1S/C9H9ClO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O3
Molecular Weight 200.02
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1989-53-3
NORMAN SUSDAT
FDA SRS 9VD6YG0B0C
PubChem 74810
ChemSpider 62365.0