EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V9AJ3YU978
EPA CompTox	DTXSID20198251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V9AJ3YU978

EPA CompTox

DTXSID20198251


InChI Key	XFHVQSPNDDOABS-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(c(C)c1)S(=O)(=O)n1ccnc1
InChI	InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3

InChI Key

XFHVQSPNDDOABS-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(c(C)c1)S(=O)(=O)n1ccnc1

InChI

InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C12H14N2O2S1
Molecular Weight	250.08
AlogP	2.05
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	51.96
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14N2O2S1

Molecular Weight

250.08

AlogP

2.05

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

51.96

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	50257-39-1
NORMAN SUSDAT
FDA SRS	V9AJ3YU978
PubChem	99556
ChemSpider	89943.0

Resources

Reference

CAS NUMBER

50257-39-1

NORMAN SUSDAT

FDA SRS

V9AJ3YU978

PubChem

99556

ChemSpider

89943.0

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

1-((2,4,6-TRIMETHYLPHENYL)SULPHONYL)-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References