EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H1T03Z1G60
EPA CompTox	DTXSID201176088

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H1T03Z1G60

EPA CompTox

DTXSID201176088


InChI Key	ARFOASMERCHFBY-GFCCVEGCSA-N
Smiles	NC(=O)c1ccn2[C@H](SCc12)c3cccnc3
InChI	InChI=1S/C12H11N3OS/c13-11(16)9-3-5-15-10(9)7-17-12(15)8-2-1-4-14-6-8/h1-6,12H,7H2,(H2,13,16)/t12-/m1/s1

InChI Key

ARFOASMERCHFBY-GFCCVEGCSA-N

Smiles

NC(=O)c1ccn2[C@H](SCc12)c3cccnc3

InChI

InChI=1S/C12H11N3OS/c13-11(16)9-3-5-15-10(9)7-17-12(15)8-2-1-4-14-6-8/h1-6,12H,7H2,(H2,13,16)/t12-/m1/s1

Property Name	Value
Molecular Formula	C12H11N3O1S1
Molecular Weight	245.06
AlogP	2.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	61.9
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H11N3O1S1

Molecular Weight

245.06

AlogP

2.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

61.9

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	125372-33-0
NORMAN SUSDAT
FDA SRS	H1T03Z1G60

Resources

Reference

CAS NUMBER

125372-33-0

NORMAN SUSDAT

FDA SRS

H1T03Z1G60

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

DACOPAFANT

Structure

Physicochemical Descriptors

Cross References