EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TC3ZNY7LM6
EPA CompTox	DTXSID1058921

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TC3ZNY7LM6

EPA CompTox

DTXSID1058921


InChI Key	GVBUHJSIDPIOBZ-UHFFFAOYSA-N
Smiles	COc1c(cccc1N)[N+](=O)[O-]
InChI	InChI=1S/C7H8N2O3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,8H2,1H3

InChI Key

GVBUHJSIDPIOBZ-UHFFFAOYSA-N

Smiles

COc1c(cccc1N)[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,8H2,1H3

Property Name	Value
Molecular Formula	C7H8N2O3
Molecular Weight	168.05
AlogP	1.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	78.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8N2O3

Molecular Weight

168.05

AlogP

1.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

78.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	85-45-0
NORMAN SUSDAT
FDA SRS	TC3ZNY7LM6
PubChem	66559
ChemSpider	59929.0

Resources

Reference

CAS NUMBER

85-45-0

NORMAN SUSDAT

FDA SRS

TC3ZNY7LM6

PubChem

66559

ChemSpider

59929.0

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, 2-METHOXY-3-NITRO-

Structure

Physicochemical Descriptors

Cross References