EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5R04185UY6
EPA CompTox	DTXSID8058083

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5R04185UY6

EPA CompTox

DTXSID8058083


InChI Key	FBFCWTCMDMUSDI-UHFFFAOYSA-N
Smiles	CCN(c1nc(cc(n1)OP(=S)(OCC)OCC)C)C(=O)C
InChI	InChI=1S/C13H22N3O4PS/c1-6-16(11(5)17)13-14-10(4)9-12(15-13)20-21(22,18-7-2)19-8-3/h9H,6-8H2,1-5H3

InChI Key

FBFCWTCMDMUSDI-UHFFFAOYSA-N

Smiles

CCN(c1nc(cc(n1)OP(=S)(OCC)OCC)C)C(=O)C

InChI

InChI=1S/C13H22N3O4PS/c1-6-16(11(5)17)13-14-10(4)9-12(15-13)20-21(22,18-7-2)19-8-3/h9H,6-8H2,1-5H3

Property Name	Value
Molecular Formula	C13H22N3O4P1S1
Molecular Weight	347.11
AlogP	2.83
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	73.78
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H22N3O4P1S1

Molecular Weight

347.11

AlogP

2.83

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

73.78

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	39247-96-6
NORMAN SUSDAT
FDA SRS	5R04185UY6
PubChem	12941234
ChemSpider	15508021.0

Resources

Reference

CAS NUMBER

39247-96-6

NORMAN SUSDAT

FDA SRS

5R04185UY6

PubChem

12941234

ChemSpider

15508021.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PRIMIDOPHOS

Structure

Physicochemical Descriptors

Cross References