EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XFB5911115
EPA CompTox	DTXSID7057997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XFB5911115

EPA CompTox

DTXSID7057997


InChI Key	WGWJBWHBOKETRC-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)Oc1cc(C)c(SC)cc1
InChI	InChI=1S/C12H19O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11/h7-9H,5-6H2,1-4H3

InChI Key

WGWJBWHBOKETRC-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)Oc1cc(C)c(SC)cc1

InChI

InChI=1S/C12H19O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11/h7-9H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C12H19O3P1S2
Molecular Weight	306.05
AlogP	4.39
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	27.69
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H19O3P1S2

Molecular Weight

306.05

AlogP

4.39

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

27.69

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1716-09-2
NORMAN SUSDAT
FDA SRS	XFB5911115
PubChem	74390
ChemSpider	66983.0

Resources

Reference

CAS NUMBER

1716-09-2

NORMAN SUSDAT

FDA SRS

XFB5911115

PubChem

74390

ChemSpider

66983.0

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

FENTHION-ETHYL

Structure

Physicochemical Descriptors

Cross References