EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DVS97Y7J7B
EPA CompTox	DTXSID0069092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DVS97Y7J7B

EPA CompTox

DTXSID0069092


InChI Key	JGBJNRPKVSUFSM-UHFFFAOYSA-N
Smiles	CCNc1c(C)ccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C9H12N2O2/c1-3-10-9-6-8(11(12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3

InChI Key

JGBJNRPKVSUFSM-UHFFFAOYSA-N

Smiles

CCNc1c(C)ccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C9H12N2O2/c1-3-10-9-6-8(11(12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3

Property Name	Value
Molecular Formula	C9H12N2O2
Molecular Weight	180.09
AlogP	2.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.17
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H12N2O2

Molecular Weight

180.09

AlogP

2.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.17

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	56288-95-0
NORMAN SUSDAT
FDA SRS	DVS97Y7J7B
PubChem	91791
ChemSpider	82887.0

Resources

Reference

CAS NUMBER

56288-95-0

NORMAN SUSDAT

FDA SRS

DVS97Y7J7B

PubChem

91791

ChemSpider

82887.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENAMINE, N-ETHYL-2-METHYL-5-NITRO-

Structure

Physicochemical Descriptors

Cross References