EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q9UZ9A868X
EPA CompTox	DTXSID30164366

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q9UZ9A868X

EPA CompTox

DTXSID30164366


InChI Key	AHBICOVYCZVUHW-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)SC(=O)c1ccccc1
InChI	InChI=1S/C11H15O3PS2/c1-3-13-15(16,14-4-2)17-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChI Key

AHBICOVYCZVUHW-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)SC(=O)c1ccccc1

InChI

InChI=1S/C11H15O3PS2/c1-3-13-15(16,14-4-2)17-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C11H15O3P1S2
Molecular Weight	290.02
AlogP	3.86
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H15O3P1S2

Molecular Weight

290.02

AlogP

3.86

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1497-32-1
NORMAN SUSDAT
FDA SRS	Q9UZ9A868X
PubChem	73900
ChemSpider	66533.0

Resources

Reference

CAS NUMBER

1497-32-1

NORMAN SUSDAT

FDA SRS

Q9UZ9A868X

PubChem

73900

ChemSpider

66533.0

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

THIOBENZOIC ACID, ANHYDROSULPHIDE WITH O,O-DIETHYL DITHIOPHOSPHORATE

Structure

Physicochemical Descriptors

Cross References