EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77I51XA8L2
EPA CompTox	DTXSID3037547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77I51XA8L2

EPA CompTox

DTXSID3037547


InChI Key	LVNYJXIBJFXIRZ-UHFFFAOYSA-N
Smiles	CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C
InChI	InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)

InChI Key

LVNYJXIBJFXIRZ-UHFFFAOYSA-N

Smiles

CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C

InChI

InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H22N1O5P1S1
Molecular Weight	335.1
AlogP	2.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	81.7
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H22N1O5P1S1

Molecular Weight

335.1

AlogP

2.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

81.7

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31972-44-8
NORMAN SUSDAT
FDA SRS	77I51XA8L2
PubChem	36028
ChemSpider	33142.0

Resources

Reference

CAS NUMBER

31972-44-8

NORMAN SUSDAT

FDA SRS

77I51XA8L2

PubChem

36028

ChemSpider

33142.0

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 SULFONE

Structure

Physicochemical Descriptors

Cross References