Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PG1JLE50LE
EPA CompTox DTXSID2041545

Structure

InChI Key MATCZHXABVLZIE-UHFFFAOYSA-N
Smiles O=C1NC2=C(C=C(Cl)C=C2)O1
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O2
Molecular Weight 168.99
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.26
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19932-84-4
NORMAN SUSDAT
FDA SRS PG1JLE50LE
PubChem 29858
ChemSpider 27745.0