Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10234278

Structure

InChI Key OIBCDLJVMQNOTQ-UHFFFAOYSA-N
Smiles Oc1c(cc(cc1)C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClNO4/c8-7(11)4-1-2-6(10)5(3-4)9(12)13/h1-3,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O4
Molecular Weight 200.98
AlogP 1.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 85136-67-0
NORMAN SUSDAT
PubChem 3020418
ChemSpider 2287309.0