EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XW8MK6B4E6
EPA CompTox	DTXSID00190793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XW8MK6B4E6

EPA CompTox

DTXSID00190793


InChI Key	XIZOTXGJXSTQDI-UHFFFAOYSA-N
Smiles	CCO[P](=S)(OCC)Oc1ccc(N)cc1
InChI	InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

InChI Key

XIZOTXGJXSTQDI-UHFFFAOYSA-N

Smiles

CCO[P](=S)(OCC)Oc1ccc(N)cc1

InChI

InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H16N1O3P1S1
Molecular Weight	261.06
AlogP	2.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	53.71
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H16N1O3P1S1

Molecular Weight

261.06

AlogP

2.95

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

53.71

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3735-01-1
NORMAN SUSDAT
FDA SRS	XW8MK6B4E6

Resources

Reference

CAS NUMBER

3735-01-1

NORMAN SUSDAT

FDA SRS

XW8MK6B4E6

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

AMINOPARATHION

Structure

Physicochemical Descriptors

Cross References