1,3-PROPANEDIOL, 2-[(2-AMINO-4-NITROPHENYL)AMINO]-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071720

Structure

InChI Key NNVUKLWUEXAKSE-UHFFFAOYSA-N
Smiles Nc1cc(ccc1NC(CO)CO)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c10-8-3-7(12(15)16)1-2-9(8)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N3O4
Molecular Weight 227.09
AlogP -0.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 121.65
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68715-88-8
NORMAN SUSDAT
PubChem 5485682
ChemSpider 4588721.0
CONTENTS