EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HZU3IQ1EWW

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HZU3IQ1EWW


InChI Key	ITPVLJQRUQVNSD-UHFFFAOYSA-N
Smiles	[H+].[Cl-].O=C(Cn1ccnc1)c2ccc3ccccc3c2
InChI	InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2

InChI Key

ITPVLJQRUQVNSD-UHFFFAOYSA-N

Smiles

[H+].[Cl-].O=C(Cn1ccnc1)c2ccc3ccccc3c2

InChI

InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2

Property Name	Value
Molecular Formula	C15H12N2O1
Molecular Weight	236.09
AlogP	2.92
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	34.89
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H12N2O1

Molecular Weight

236.09

AlogP

2.92

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

34.89

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	64212-22-2
NORMAN SUSDAT
FDA SRS	HZU3IQ1EWW

Resources

Reference

CAS NUMBER

64212-22-2

NORMAN SUSDAT

FDA SRS

HZU3IQ1EWW

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References