EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7C8BEL8WQV
EPA CompTox	DTXSID7040158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7C8BEL8WQV

EPA CompTox

DTXSID7040158


InChI Key	KFZNPGQYVZZSNV-UHFFFAOYSA-M
Smiles	[Cl-].CNc1cc2c(cc1)nc1ccc(cc1[s+]2)N(C)C
InChI	InChI=1S/C15H16N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-9,16H,1-3H3/q+1

InChI Key

KFZNPGQYVZZSNV-UHFFFAOYSA-M

Smiles

[Cl-].CNc1cc2c(cc1)nc1ccc(cc1[s+]2)N(C)C

InChI

InChI=1S/C15H16N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-9,16H,1-3H3/q+1

Property Name	Value
Molecular Formula	C15H16N3S1
Molecular Weight	270.11
AlogP	3.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	28.16
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H16N3S1

Molecular Weight

270.11

AlogP

3.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

28.16

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	531-55-5
NORMAN SUSDAT
FDA SRS	7C8BEL8WQV
ChemSpider	61572.0

Resources

Reference

CAS NUMBER

531-55-5

NORMAN SUSDAT

FDA SRS

7C8BEL8WQV

ChemSpider

61572.0

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

AZURE B

Structure

Physicochemical Descriptors

Cross References