EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0O8F5J46MV
EPA CompTox	DTXSID7063687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0O8F5J46MV

EPA CompTox

DTXSID7063687


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	DFWXYHZQNLIBLY-UHFFFAOYSA-N
Smiles	Nc1cc(cc(N)c1)[N+](=O)[O-]
InChI	InChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2

InChI Key

DFWXYHZQNLIBLY-UHFFFAOYSA-N

Smiles

Nc1cc(cc(N)c1)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2

Property Name	Value
Molecular Formula	C6H7N3O2
Molecular Weight	153.05
AlogP	0.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	95.18
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H7N3O2

Molecular Weight

153.05

AlogP

0.76

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

95.18

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5042-55-7
NORMAN SUSDAT
FDA SRS	0O8F5J46MV
PubChem	21134
ChemSpider	19873.0

Resources

Reference

CAS NUMBER

5042-55-7

NORMAN SUSDAT

FDA SRS

0O8F5J46MV

PubChem

21134

ChemSpider

19873.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,3-BENZENEDIAMINE, 5-NITRO-

Structure

Physicochemical Descriptors

Cross References