EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70162402

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70162402


InChI Key	JGRPAFZFWIYCMC-UHFFFAOYSA-N
Smiles	CNc1c(C)ccc(c1)S(=O)(=O)O
InChI	InChI=1S/C8H11NO3S/c1-6-3-4-7(13(10,11)12)5-8(6)9-2/h3-5,9H,1-2H3,(H,10,11,12)

InChI Key

JGRPAFZFWIYCMC-UHFFFAOYSA-N

Smiles

CNc1c(C)ccc(c1)S(=O)(=O)O

InChI

InChI=1S/C8H11NO3S/c1-6-3-4-7(13(10,11)12)5-8(6)9-2/h3-5,9H,1-2H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C8H11N1O3S1
Molecular Weight	201.05
AlogP	1.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.4
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H11N1O3S1

Molecular Weight

201.05

AlogP

1.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.4

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	14338-01-3
NORMAN SUSDAT
PubChem	84360
ChemSpider	76098.0

Resources

Reference

CAS NUMBER

14338-01-3

NORMAN SUSDAT

PubChem

84360

ChemSpider

76098.0

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-(METHYLAMINO)TOLUENE-4-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References