EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G4A07F635U
EPA CompTox	DTXSID7032470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G4A07F635U

EPA CompTox

DTXSID7032470


InChI Key	BZNDWPRGXNILMS-VQHVLOKHSA-N
Smiles	CCNP(=S)(OC)OC(C)=C/C(=O)OC(C)C
InChI	InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+

InChI Key

BZNDWPRGXNILMS-VQHVLOKHSA-N

Smiles

CCNP(=S)(OC)OC(C)=C/C(=O)OC(C)C

InChI

InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+

Property Name	Value
Molecular Formula	C10H20N1O4P1S1
Molecular Weight	281.09
AlogP	2.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	56.79
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H20N1O4P1S1

Molecular Weight

281.09

AlogP

2.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

56.79

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	31218-83-4
NORMAN SUSDAT
FDA SRS	G4A07F635U
PubChem	6434101
ChemSpider	4939080.0

Resources

Reference

CAS NUMBER

31218-83-4

NORMAN SUSDAT

FDA SRS

G4A07F635U

PubChem

6434101

ChemSpider

4939080.0

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

PROPETAMPHOS

Structure

Physicochemical Descriptors

Cross References