Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HSU8L8F8SJ
EPA CompTox DTXSID70199137

Structure

InChI Key FAEHWELEABAGRQ-UHFFFAOYSA-N
Smiles ClC(=O)c1cc(=O)c2c(o1)cccc2
InChI
InChI=1S/C10H5ClO3/c11-10(13)9-5-7(12)6-3-1-2-4-8(6)14-9/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H5Cl1O3
Molecular Weight 207.99
AlogP 2.17
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 47.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5112-47-0
NORMAN SUSDAT
FDA SRS HSU8L8F8SJ
PubChem 78788
ChemSpider 71125.0