EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E9KC714FKU
EPA CompTox	DTXSID8037548

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E9KC714FKU

EPA CompTox

DTXSID8037548


InChI Key	LUQMWGMGWJEGAT-UHFFFAOYSA-N
Smiles	CCOP(=O)(NC(C)C)Oc1ccc(c(C)c1)S(C)=O
InChI	InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

InChI Key

LUQMWGMGWJEGAT-UHFFFAOYSA-N

Smiles

CCOP(=O)(NC(C)C)Oc1ccc(c(C)c1)S(C)=O

InChI

InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H22N1O4P1S1
Molecular Weight	319.1
AlogP	3.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	64.63
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H22N1O4P1S1

Molecular Weight

319.1

AlogP

3.25

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

64.63

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	31972-43-7
NORMAN SUSDAT
FDA SRS	E9KC714FKU
PubChem	36027
ChemSpider	33141.0

Resources

Reference

CAS NUMBER

31972-43-7

NORMAN SUSDAT

FDA SRS

E9KC714FKU

PubChem

36027

ChemSpider

33141.0

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

FENAMIPHOS SULFOXIDE

Structure

Physicochemical Descriptors

Cross References