EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S0177QHV2B
EPA CompTox	DTXSID00865833

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S0177QHV2B

EPA CompTox

DTXSID00865833


InChI Key	ZEIDWBCHBLXKBJ-FBMGVBCBSA-N
Smiles	[H+].[Cl-].CC(C)=CC(/C)=N/Nc1nncc2ccccc12
InChI	InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9,11H,1-3H3/b18-16+

InChI Key

ZEIDWBCHBLXKBJ-FBMGVBCBSA-N

Smiles

[H+].[Cl-].CC(C)=CC(/C)=N/Nc1nncc2ccccc12

InChI

InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9,11H,1-3H3/b18-16+

Property Name	Value
Molecular Formula	C14H16N4
Molecular Weight	240.14
AlogP	4.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	50.5
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H16N4

Molecular Weight

240.14

AlogP

4.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

50.5

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	36798-79-5
NORMAN SUSDAT
FDA SRS	S0177QHV2B

Resources

Reference

CAS NUMBER

36798-79-5

NORMAN SUSDAT

FDA SRS

S0177QHV2B

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

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Structure

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