EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4VTH6H8XCD
EPA CompTox	DTXSID1065847

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4VTH6H8XCD

EPA CompTox

DTXSID1065847


InChI Key	QUWAJPZDCZDTJS-UHFFFAOYSA-N
Smiles	Oc1ccccc1S(=O)(=O)c1c(O)cccc1
InChI	InChI=1S/C12H10O4S/c13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)14/h1-8,13-14H

InChI Key

QUWAJPZDCZDTJS-UHFFFAOYSA-N

Smiles

Oc1ccccc1S(=O)(=O)c1c(O)cccc1

InChI

InChI=1S/C12H10O4S/c13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)14/h1-8,13-14H

Property Name	Value
Molecular Formula	C12H10O4S1
Molecular Weight	250.03
AlogP	1.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H10O4S1

Molecular Weight

250.03

AlogP

1.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	15038-67-2
NORMAN SUSDAT
FDA SRS	4VTH6H8XCD
PubChem	84766
ChemSpider	76470.0

Resources

Reference

CAS NUMBER

15038-67-2

NORMAN SUSDAT

FDA SRS

4VTH6H8XCD

PubChem

84766

ChemSpider

76470.0

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

PHENOL, 2,2'-SULFONYLBIS-

Structure

Physicochemical Descriptors

Cross References