EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1A8130P4IY
EPA CompTox	DTXSID8047268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1A8130P4IY

EPA CompTox

DTXSID8047268


InChI Key	TVVXHFWWAYXBNC-UHFFFAOYSA-N
Smiles	CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NNN=N3
InChI	InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)

InChI Key

TVVXHFWWAYXBNC-UHFFFAOYSA-N

Smiles

CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NNN=N3

InChI

InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)

Property Name	Value
Molecular Formula	C14H15N5O3S1
Molecular Weight	333.09
AlogP	2.85
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	105.51
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H15N5O3S1

Molecular Weight

333.09

AlogP

2.85

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

105.51

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	104795-68-8
NORMAN SUSDAT
FDA SRS	1A8130P4IY
PubChem	159289
ChemSpider	7851708.0

Resources

Reference

CAS NUMBER

104795-68-8

NORMAN SUSDAT

FDA SRS

1A8130P4IY

PubChem

159289

ChemSpider

7851708.0

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

CI-959

Structure

Physicochemical Descriptors

Cross References