Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 551I6ZAE4Q
EPA CompTox DTXSID20210684

Structure

InChI Key SYRZWFBWUASJJI-UHFFFAOYSA-N
Smiles Nc1c(Cl)ccc(O)c1Cl
InChI
InChI=1S/C6H5Cl2NO/c7-3-1-2-4(10)5(8)6(3)9/h1-2,10H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Cl2N1O1
Molecular Weight 176.97
AlogP 2.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 61693-42-3
NORMAN SUSDAT
FDA SRS 551I6ZAE4Q
PubChem 3017276
ChemSpider 2285043.0