Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 25WF7LMF9K
EPA CompTox DTXSID9059466

Structure

InChI Key MQECGSWGDQIHHD-UHFFFAOYSA-N
Smiles Nc1c(Cl)ccc(c1)C(=O)c1c(cccc1)C(=O)O
InChI
InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10Cl1N1O3
Molecular Weight 275.03
AlogP 2.85
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 80.39
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 118-04-7
NORMAN SUSDAT
FDA SRS 25WF7LMF9K
PubChem 67037
ChemSpider 60388.0