EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00XW1Q3QO1
EPA CompTox	DTXSID8061133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00XW1Q3QO1

EPA CompTox

DTXSID8061133


InChI Key	QYJXDIUNDMRLAO-UHFFFAOYSA-N
Smiles	CCCCOS(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

InChI Key

QYJXDIUNDMRLAO-UHFFFAOYSA-N

Smiles

CCCCOS(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C11H16O3S1
Molecular Weight	228.08
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	43.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H16O3S1

Molecular Weight

228.08

AlogP

2.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

43.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	778-28-9
NORMAN SUSDAT
FDA SRS	00XW1Q3QO1
PubChem	13066
ChemSpider	12522.0

Resources

Reference

CAS NUMBER

778-28-9

NORMAN SUSDAT

FDA SRS

00XW1Q3QO1

PubChem

13066

ChemSpider

12522.0

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-, BUTYL ESTER

Structure

Physicochemical Descriptors

Cross References