EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LU7T8B69T6
EPA CompTox	DTXSID90195232

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LU7T8B69T6

EPA CompTox

DTXSID90195232


InChI Key	ZDMRZCPRJMRDQM-UHFFFAOYSA-N
Smiles	CNc1c(N)cc(Cl)c(Cl)c1
InChI	InChI=1S/C7H8Cl2N2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,11H,10H2,1H3

InChI Key

ZDMRZCPRJMRDQM-UHFFFAOYSA-N

Smiles

CNc1c(N)cc(Cl)c(Cl)c1

InChI

InChI=1S/C7H8Cl2N2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,11H,10H2,1H3

Property Name	Value
Molecular Formula	C7H8Cl2N2
Molecular Weight	190.01
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	38.05
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H8Cl2N2

Molecular Weight

190.01

AlogP

2.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

38.05

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	42450-33-9
NORMAN SUSDAT
FDA SRS	LU7T8B69T6
PubChem	3016361
ChemSpider	2284317.0

Resources

Reference

CAS NUMBER

42450-33-9

NORMAN SUSDAT

FDA SRS

LU7T8B69T6

PubChem

3016361

ChemSpider

2284317.0

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

4,5-DICHLORO-2-(METHYLAMINO)ANILINE

Structure

Physicochemical Descriptors

Cross References