EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E9730RXS4H
EPA CompTox	DTXSID80912819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E9730RXS4H

EPA CompTox

DTXSID80912819


InChI Key	XSGXHRIPYMREFI-UHFFFAOYSA-N
Smiles	CN(C)Cc1oc(CSCCNC2=NC=C(CC3=CC=CNC3=O)C(=O)N2)cc1
InChI	InChI=1S/C20H25N5O3S/c1-25(2)12-16-5-6-17(28-16)13-29-9-8-22-20-23-11-15(19(27)24-20)10-14-4-3-7-21-18(14)26/h4-7,11H,3,8-10,12-13H2,1-2H3,(H2,22,23,24,27)

InChI Key

XSGXHRIPYMREFI-UHFFFAOYSA-N

Smiles

CN(C)Cc1oc(CSCCNC2=NC=C(CC3=CC=CNC3=O)C(=O)N2)cc1

InChI

InChI=1S/C20H25N5O3S/c1-25(2)12-16-5-6-17(28-16)13-29-9-8-22-20-23-11-15(19(27)24-20)10-14-4-3-7-21-18(14)26/h4-7,11H,3,8-10,12-13H2,1-2H3,(H2,22,23,24,27)

Property Name	Value
Molecular Formula	C20H25N5O3S1
Molecular Weight	415.17
AlogP	2.07
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	107.08
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H25N5O3S1

Molecular Weight

415.17

AlogP

2.07

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

107.08

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	99248-32-5
NORMAN SUSDAT
FDA SRS	E9730RXS4H

Resources

Reference

CAS NUMBER

99248-32-5

NORMAN SUSDAT

FDA SRS

E9730RXS4H

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

DONETIDINE

Structure

Physicochemical Descriptors

Cross References