Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J7YV2RKO6Q
EPA CompTox DTXSID0020440

Structure

InChI Key MZHCENGPTKEIGP-UHFFFAOYSA-N
Smiles CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O
InChI
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O3
Molecular Weight 233.99
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 120-36-5
NORMAN SUSDAT
FDA SRS J7YV2RKO6Q
PubChem 8427
ChemSpider 8120.0