EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74AD52AVZ9
EPA CompTox	DTXSID90191476

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74AD52AVZ9

EPA CompTox

DTXSID90191476


InChI Key	FBUXEPJJFVDUFE-UHFFFAOYSA-N
Smiles	CCOP(=O)(CSc1ccccc1)OCC
InChI	InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChI Key

FBUXEPJJFVDUFE-UHFFFAOYSA-N

Smiles

CCOP(=O)(CSc1ccccc1)OCC

InChI

InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Property Name	Value
Molecular Formula	C11H17O3P1S1
Molecular Weight	260.06
AlogP	4.0
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H17O3P1S1

Molecular Weight

260.06

AlogP

4.0

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	38066-16-9
NORMAN SUSDAT
FDA SRS	74AD52AVZ9
PubChem	99227
ChemSpider	89645.0

Resources

Reference

CAS NUMBER

38066-16-9

NORMAN SUSDAT

FDA SRS

74AD52AVZ9

PubChem

99227

ChemSpider

89645.0

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

DIETHYL ((PHENYLTHIO)METHYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References