EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9F9H65R9XM
EPA CompTox	DTXSID40209212

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9F9H65R9XM

EPA CompTox

DTXSID40209212


InChI Key	XZNDXQGZPOZITR-UHFFFAOYSA-N
Smiles	Cc1c(cccc1CCl)[N+](=O)[O-]
InChI	InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3

InChI Key

XZNDXQGZPOZITR-UHFFFAOYSA-N

Smiles

Cc1c(cccc1CCl)[N+](=O)[O-]

InChI

InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C8H8Cl1N1O2
Molecular Weight	185.02
AlogP	2.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8Cl1N1O2

Molecular Weight

185.02

AlogP

2.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	60468-54-4
NORMAN SUSDAT
FDA SRS	9F9H65R9XM
PubChem	108947
ChemSpider	97975.0

Resources

Reference

CAS NUMBER

60468-54-4

NORMAN SUSDAT

FDA SRS

9F9H65R9XM

PubChem

108947

ChemSpider

97975.0

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

ALPHA-CHLORO-2-METHYL-3-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References