EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KHP91X76U4
EPA CompTox	DTXSID5058068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KHP91X76U4

EPA CompTox

DTXSID5058068


InChI Key	OEYOMNZEMCPTKN-UHFFFAOYSA-N
Smiles	CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O
InChI	InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)

InChI Key

OEYOMNZEMCPTKN-UHFFFAOYSA-N

Smiles

CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O

InChI

InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)

Property Name	Value
Molecular Formula	C13H21N2O4P1S1
Molecular Weight	332.1
AlogP	3.93
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	73.63
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H21N2O4P1S1

Molecular Weight

332.1

AlogP

3.93

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

73.63

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	36335-67-8
NORMAN SUSDAT
FDA SRS	KHP91X76U4
PubChem	37419
ChemSpider	34329.0

Resources

Reference

CAS NUMBER

36335-67-8

NORMAN SUSDAT

FDA SRS

KHP91X76U4

PubChem

37419

ChemSpider

34329.0

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

BUTAMIPHOS

Structure

Physicochemical Descriptors

Cross References