Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070455

Structure

InChI Key IWZOZLJGCSSZIT-UHFFFAOYSA-N
Smiles OCN(O)c1ccc(O)c2c1C(=O)c1c(ccc(O)c1C2=O)N(O)CO
InChI
InChI=1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)12-8(18(26)6-20)2-4-10(22)14(12)16(13)24/h1-4,19-22,25-26H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O8
Molecular Weight 362.08
AlogP 0.16
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 162.0
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 66304-08-3
NORMAN SUSDAT
PubChem 105360
ChemSpider 95026.0