Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 98MMD5668R
EPA CompTox DTXSID40191345

Structure

InChI Key PINQDVFQCCFACD-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OC)c(Cl)c1
InChI
InChI=1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O3
Molecular Weight 200.02
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 37908-98-8
NORMAN SUSDAT
FDA SRS 98MMD5668R
PubChem 123469
ChemSpider 110065.0