EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D130E8V1ON
EPA CompTox	DTXSID4041600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D130E8V1ON

EPA CompTox

DTXSID4041600


InChI Key	VHEWQRWLIDWRMR-UHFFFAOYNA-N
Smiles	COP(=S)(NC(C)C)Oc1c(cc(C)cc1)[N+](=O)[O-]
InChI	InChI=1S/C11H17N2O4PS/c1-8(2)12-18(19,16-4)17-11-6-5-9(3)7-10(11)13(14)15/h5-8H,1-4H3,(H,12,19)

InChI Key

VHEWQRWLIDWRMR-UHFFFAOYNA-N

Smiles

COP(=S)(NC(C)C)Oc1c(cc(C)cc1)[N+](=O)[O-]

InChI

InChI=1S/C11H17N2O4PS/c1-8(2)12-18(19,16-4)17-11-6-5-9(3)7-10(11)13(14)15/h5-8H,1-4H3,(H,12,19)

Property Name	Value
Molecular Formula	C11H17N2O4P1S1
Molecular Weight	304.06
AlogP	3.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	73.63
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H17N2O4P1S1

Molecular Weight

304.06

AlogP

3.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

73.63

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	36001-88-4
NORMAN SUSDAT
FDA SRS	D130E8V1ON
PubChem	100524
ChemSpider	90823.0

Resources

Reference

CAS NUMBER

36001-88-4

NORMAN SUSDAT

FDA SRS

D130E8V1ON

PubChem

100524

ChemSpider

90823.0

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

AMIPROFOS-METHYL

Structure

Physicochemical Descriptors

Cross References