EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QE535CBH7S
EPA CompTox	DTXSID3074498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QE535CBH7S

EPA CompTox

DTXSID3074498


InChI Key	BWLVSYUUKOQICP-UHFFFAOYSA-N
Smiles	Cc1c(cccc1)N=Nc1c2ccccc2ccc1N
InChI	InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+

InChI Key

BWLVSYUUKOQICP-UHFFFAOYSA-N

Smiles

Cc1c(cccc1)N=Nc1c2ccccc2ccc1N

InChI

InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+

Property Name	Value
Molecular Formula	C17H15N3
Molecular Weight	261.13
AlogP	5.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.74
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H15N3

Molecular Weight

261.13

AlogP

5.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.74

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	131-79-3
NORMAN SUSDAT
FDA SRS	QE535CBH7S
PubChem	8578
ChemSpider	8260.0

Resources

Reference

CAS NUMBER

131-79-3

NORMAN SUSDAT

FDA SRS

QE535CBH7S

PubChem

8578

ChemSpider

8260.0

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

C.I. SOLVENT YELLOW 6

Structure

Physicochemical Descriptors

Cross References