EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U9DCN8VQ7F
EPA CompTox	DTXSID7058834

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U9DCN8VQ7F

EPA CompTox

DTXSID7058834


InChI Key	OCNPXKLQSGAGKT-UHFFFAOYSA-N
Smiles	CCCOS(=O)(=O)c1ccccc1
InChI	InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

OCNPXKLQSGAGKT-UHFFFAOYSA-N

Smiles

CCCOS(=O)(=O)c1ccccc1

InChI

InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Property Name	Value
Molecular Formula	C9H12O3S1
Molecular Weight	200.05
AlogP	1.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H12O3S1

Molecular Weight

200.05

AlogP

1.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	80-42-2
NORMAN SUSDAT
FDA SRS	U9DCN8VQ7F
PubChem	220447
ChemSpider	6388.0

Resources

Reference

CAS NUMBER

80-42-2

NORMAN SUSDAT

FDA SRS

U9DCN8VQ7F

PubChem

220447

ChemSpider

6388.0

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, PROPYL ESTER

Structure

Physicochemical Descriptors

Cross References