EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4BT2I28A0C
EPA CompTox	DTXSID2044979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4BT2I28A0C

EPA CompTox

DTXSID2044979


InChI Key	JCCBZCMSYUSCFM-UHFFFAOYSA-N
Smiles	C1=CC=C(C(=C1)S(=O)(=O)N)Cl
InChI	InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)

InChI Key

JCCBZCMSYUSCFM-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)

Property Name	Value
Molecular Formula	C6H6Cl1N1O2S1
Molecular Weight	190.98
AlogP	0.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	60.16
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H6Cl1N1O2S1

Molecular Weight

190.98

AlogP

0.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

60.16

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6961-82-6
NORMAN SUSDAT
FDA SRS	4BT2I28A0C
PubChem	81410
ChemSpider	73458.0

Resources

Reference

CAS NUMBER

6961-82-6

NORMAN SUSDAT

FDA SRS

4BT2I28A0C

PubChem

81410

ChemSpider

73458.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-CHLOROBENZENESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References