Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8GY4PM962I
EPA CompTox DTXSID1058925

Structure

InChI Key RITAQDHCJBLSSL-UHFFFAOYSA-N
Smiles OC(=O)c1c(cccc1)C(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl1N1O5
Molecular Weight 305.01
AlogP 3.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 97.51
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 85-54-1
NORMAN SUSDAT
FDA SRS 8GY4PM962I
PubChem 66562
ChemSpider 59932.0