EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X5FBX5NR2A
EPA CompTox	DTXSID3061348

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X5FBX5NR2A

EPA CompTox

DTXSID3061348


InChI Key	OHHPZPDQZMUTCA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)OC1CCCCC1
InChI	InChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3

InChI Key

OHHPZPDQZMUTCA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)OC1CCCCC1

InChI

InChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3

Property Name	Value
Molecular Formula	C13H18O3S1
Molecular Weight	254.1
AlogP	3.03
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18O3S1

Molecular Weight

254.1

AlogP

3.03

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	953-91-3
NORMAN SUSDAT
FDA SRS	X5FBX5NR2A
PubChem	13722
ChemSpider	13127.0

Resources

Reference

CAS NUMBER

953-91-3

NORMAN SUSDAT

FDA SRS

X5FBX5NR2A

PubChem

13722

ChemSpider

13127.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZENESULFONIC ACID, 4-METHYL-, CYCLOHEXYL ESTER

Structure

Physicochemical Descriptors

Cross References