Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90185072

Structure

InChI Key PPVBQEZMYRAXPV-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OC(=O)Cl)cc1
InChI
InChI=1S/C9H7ClO4/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl1O4
Molecular Weight 214.0
AlogP 2.21
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 31140-40-6
NORMAN SUSDAT
PubChem 854163
ChemSpider 746534.0