DINITRO-O-CRESOL

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1604ZJR09T
EPA CompTox DTXSID1022053

Structure

InChI Key IUOFDOCUNLJHFO-UHFFFAOYSA-N
Smiles CC1=C(O)C=CC(=C1[N+]([O-])=O)[N+]([O-])=O;[Pb++].Cc1c([O-])ccc(c1[N+]([O-])=O)[N+]([O-])=O.Cc2c([O-])ccc(c2[N+]([O-])=O)[N+]([O-])=O
InChI
InChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2O5
Molecular Weight 198.03
AlogP 1.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 106.51
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 534-52-1
NORMAN SUSDAT
FDA SRS 1604ZJR09T
CONTENTS