EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5XJ7KH2PEY
EPA CompTox	DTXSID00166296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5XJ7KH2PEY

EPA CompTox

DTXSID00166296


InChI Key	VGQJNYUIUBRKHQ-UHFFFAOYSA-N
Smiles	COP(=O)(NS(=O)(=O)c1cccc(NC(=O)C(=C)C)c1)OC
InChI	InChI=1S/C12H17N2O6PS/c1-9(2)12(15)13-10-6-5-7-11(8-10)22(17,18)14-21(16,19-3)20-4/h5-8H,1H2,2-4H3,(H,13,15)(H,14,16)

InChI Key

VGQJNYUIUBRKHQ-UHFFFAOYSA-N

Smiles

COP(=O)(NS(=O)(=O)c1cccc(NC(=O)C(=C)C)c1)OC

InChI

InChI=1S/C12H17N2O6PS/c1-9(2)12(15)13-10-6-5-7-11(8-10)22(17,18)14-21(16,19-3)20-4/h5-8H,1H2,2-4H3,(H,13,15)(H,14,16)

Property Name	Value
Molecular Formula	C12H17N2O6P1S1
Molecular Weight	348.05
AlogP	2.53
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	114.29
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H17N2O6P1S1

Molecular Weight

348.05

AlogP

2.53

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

114.29

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	15762-53-5
NORMAN SUSDAT
FDA SRS	5XJ7KH2PEY
PubChem	85085
ChemSpider	76748.0

Resources

Reference

CAS NUMBER

15762-53-5

NORMAN SUSDAT

FDA SRS

5XJ7KH2PEY

PubChem

85085

ChemSpider

76748.0

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

DIMETHYL ((3-((2-METHYL-1-OXOALLYL)AMINO)PHENYL)SULPHONYL)PHOSPHORAMIDATE

Structure

Physicochemical Descriptors

Cross References