Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0UD1MQP96O
EPA CompTox DTXSID0034851

Structure

InChI Key MZHCENGPTKEIGP-RXMQYKEDSA-N
Smiles C[C@@H](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)/t5-/m1/s1

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 15165-67-0
NORMAN SUSDAT
FDA SRS 0UD1MQP96O
PubChem 119435