1-NAPHTHALENOL, 2,4-DINITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5PQ80Y1K6H
EPA CompTox DTXSID7060544

Structure

InChI Key FFRBMBIXVSCUFS-UHFFFAOYSA-N
Smiles Oc1c2ccccc2c(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6N2O5
Molecular Weight 234.03
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 106.51
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 605-69-6
NORMAN SUSDAT
FDA SRS 5PQ80Y1K6H
PubChem 11802
ChemSpider 11309.0
CONTENTS