EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V7JP5963WT
EPA CompTox	DTXSID20229993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V7JP5963WT

EPA CompTox

DTXSID20229993


InChI Key	SIPGNSRRMHEOSA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)Nc1c(C)cccc1
InChI	InChI=1S/C14H15NO2S/c1-11-7-9-13(10-8-11)18(16,17)15-14-6-4-3-5-12(14)2/h3-10,15H,1-2H3

InChI Key

SIPGNSRRMHEOSA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)Nc1c(C)cccc1

InChI

InChI=1S/C14H15NO2S/c1-11-7-9-13(10-8-11)18(16,17)15-14-6-4-3-5-12(14)2/h3-10,15H,1-2H3

Property Name	Value
Molecular Formula	C14H15N1O2S1
Molecular Weight	261.08
AlogP	3.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.17
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H15N1O2S1

Molecular Weight

261.08

AlogP

3.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.17

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	80-28-4
NORMAN SUSDAT
FDA SRS	V7JP5963WT
PubChem	66457
ChemSpider	59829.0

Resources

Reference

CAS NUMBER

80-28-4

NORMAN SUSDAT

FDA SRS

V7JP5963WT

PubChem

66457

ChemSpider

59829.0

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

P-TOLUENESULFONO-O-TOLUIDIDE

Structure

Physicochemical Descriptors

Cross References