EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70558068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70558068


InChI Key	RRFGGUXLGOVPOP-UHFFFAOYSA-N
Smiles	Cc1c(Cl)c(ccc1S(C)(=O)=O)C(O)=O
InChI	InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)

InChI Key

RRFGGUXLGOVPOP-UHFFFAOYSA-N

Smiles

Cc1c(Cl)c(ccc1S(C)(=O)=O)C(O)=O

InChI

InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H9Cl1O4S1
Molecular Weight	247.99
AlogP	1.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9Cl1O4S1

Molecular Weight

247.99

AlogP

1.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	106904-09-0
NORMAN SUSDAT
PubChem	14254476
ChemSpider	13266021.0

Resources

Reference

CAS NUMBER

106904-09-0

NORMAN SUSDAT

PubChem

14254476

ChemSpider

13266021.0

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...

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Last update: Monday, 3 November 2025

2-CHLORO-4-(METHANESULFONYL)-3-METHYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References