EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201001601

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201001601


InChI Key	JMVVMLXAGZVYMB-UHFFFAOYSA-N
Smiles	O=S(=O)(C1=CC(Cl)=C(N)C(Cl)=C1)C
InChI	InChI=1/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3

InChI Key

JMVVMLXAGZVYMB-UHFFFAOYSA-N

Smiles

O=S(=O)(C1=CC(Cl)=C(N)C(Cl)=C1)C

InChI

InChI=1/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3

Property Name	Value
Molecular Formula	C7H7Cl2NO2S
Molecular Weight	238.96
AlogP	1.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	60.16
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H7Cl2NO2S

Molecular Weight

238.96

AlogP

1.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

60.16

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	80866-96-2
NORMAN SUSDAT
PubChem	617418

Resources

Reference

CAS NUMBER

80866-96-2

NORMAN SUSDAT

PubChem

617418

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,6-DICHLORO-4-MESYLANILINE

Structure

Physicochemical Descriptors

Cross References