EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BA3SM6E7RK
EPA CompTox	DTXSID40181322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BA3SM6E7RK

EPA CompTox

DTXSID40181322


InChI Key	QGBSLPHQCUIZKK-UHFFFAOYSA-N
Smiles	Cc1ccc(C#N)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3

InChI Key

QGBSLPHQCUIZKK-UHFFFAOYSA-N

Smiles

Cc1ccc(C#N)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6N2O2
Molecular Weight	162.04
AlogP	1.77
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	66.93
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6N2O2

Molecular Weight

162.04

AlogP

1.77

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

66.93

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	26830-95-5
NORMAN SUSDAT
FDA SRS	BA3SM6E7RK
PubChem	96235
ChemSpider	86875.0

Resources

Reference

CAS NUMBER

26830-95-5

NORMAN SUSDAT

FDA SRS

BA3SM6E7RK

PubChem

96235

ChemSpider

86875.0

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

2-NITRO-4-TOLUONITRILE

Structure

Physicochemical Descriptors

Cross References