N-PENTYL-N'-NITRO-N-NITROSOGUANIDINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6021111

Structure

InChI Key OKMNBMCHWAWZBL-UHFFFAOYSA-N
Smiles CCCCCN(N=O)/C(=N/[N+](=O)[O-])/N
InChI
InChI=1S/C6H13N5O3/c1-2-3-4-5-10(9-12)6(7)8-11(13)14/h2-5H2,1H3,(H2,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N5O3
Molecular Weight 203.1
AlogP 0.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 111.69
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13010-10-1
NORMAN SUSDAT
ChemSpider 23859.0
CONTENTS