EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	THV9NZ2JPA
EPA CompTox	DTXSID20202428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

THV9NZ2JPA

EPA CompTox

DTXSID20202428


InChI Key	FTTKKJQNGIJGOC-UHFFFAOYSA-N
Smiles	CCOP(=O)(CSCC)OCC
InChI	InChI=1S/C7H17O3PS/c1-4-9-11(8,10-5-2)7-12-6-3/h4-7H2,1-3H3

InChI Key

FTTKKJQNGIJGOC-UHFFFAOYSA-N

Smiles

CCOP(=O)(CSCC)OCC

InChI

InChI=1S/C7H17O3PS/c1-4-9-11(8,10-5-2)7-12-6-3/h4-7H2,1-3H3

Property Name	Value
Molecular Formula	C7H17O3P1S1
Molecular Weight	212.06
AlogP	2.96
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H17O3P1S1

Molecular Weight

212.06

AlogP

2.96

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54091-78-0
NORMAN SUSDAT
FDA SRS	THV9NZ2JPA
PubChem	97655
ChemSpider	88142.0

Resources

Reference

CAS NUMBER

54091-78-0

NORMAN SUSDAT

FDA SRS

THV9NZ2JPA

PubChem

97655

ChemSpider

88142.0

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 ((ETHYLTHIO)METHYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References