EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GS5S8DLZ9J
EPA CompTox	DTXSID40211037

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GS5S8DLZ9J

EPA CompTox

DTXSID40211037


InChI Key	UTYPDIZEMVOOJA-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1)N=O
InChI	InChI=1S/C7H7NO/c1-6-3-2-4-7(5-6)8-9/h2-5H,1H3

InChI Key

UTYPDIZEMVOOJA-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1)N=O

InChI

InChI=1S/C7H7NO/c1-6-3-2-4-7(5-6)8-9/h2-5H,1H3

Property Name	Value
Molecular Formula	C7H7N1O1
Molecular Weight	121.05
AlogP	2.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H7N1O1

Molecular Weight

121.05

AlogP

2.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	620-26-8
NORMAN SUSDAT
FDA SRS	GS5S8DLZ9J
PubChem	69281
ChemSpider	62492.0

Resources

Reference

CAS NUMBER

620-26-8

NORMAN SUSDAT

FDA SRS

GS5S8DLZ9J

PubChem

69281

ChemSpider

62492.0

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

M-NITROSOTOLUENE

Structure

Physicochemical Descriptors

Cross References