EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4V290005U9
EPA CompTox	DTXSID0022141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4V290005U9

EPA CompTox

DTXSID0022141


InChI Key	JJHHIJFTHRNPIK-UHFFFAOYSA-N
Smiles	O=S(C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChI Key

JJHHIJFTHRNPIK-UHFFFAOYSA-N

Smiles

O=S(C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Property Name	Value
Molecular Formula	C12H10O1S1
Molecular Weight	202.05
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10O1S1

Molecular Weight

202.05

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	945-51-7
NORMAN SUSDAT
FDA SRS	4V290005U9
PubChem	13679
ChemSpider	13090.0

Resources

Reference

CAS NUMBER

945-51-7

NORMAN SUSDAT

FDA SRS

4V290005U9

PubChem

13679

ChemSpider

13090.0

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...

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Last update: Monday, 3 November 2025

PHENYL SULFOXIDE

Structure

Physicochemical Descriptors

Cross References