EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DSC68C64BS
EPA CompTox	DTXSID10192228

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DSC68C64BS

EPA CompTox

DTXSID10192228


InChI Key	KGSQRFPDZCBVBS-UHFFFAOYSA-N
Smiles	Cc1ccc(c(Cl)c1)[N+]([O-])=O
InChI	InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

InChI Key

KGSQRFPDZCBVBS-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H6Cl1N1O2
Molecular Weight	171.01
AlogP	2.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O2

Molecular Weight

171.01

AlogP

2.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	38939-88-7
NORMAN SUSDAT
FDA SRS	DSC68C64BS
PubChem	123478
ChemSpider	110074.0

Resources

Reference

CAS NUMBER

38939-88-7

NORMAN SUSDAT

FDA SRS

DSC68C64BS

PubChem

123478

ChemSpider

110074.0

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

3-CHLORO-4-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References