EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KE9ZC89P6U
EPA CompTox	DTXSID50229360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KE9ZC89P6U

EPA CompTox

DTXSID50229360


InChI Key	JUGKQCJQHACNBE-UHFFFAOYSA-N
Smiles	O=C1Cc2ccccc2N(C#N)c2ccccc12
InChI	InChI=1S/C15H10N2O/c16-10-17-13-7-3-1-5-11(13)9-15(18)12-6-2-4-8-14(12)17/h1-8H,9H2

InChI Key

JUGKQCJQHACNBE-UHFFFAOYSA-N

Smiles

O=C1Cc2ccccc2N(C#N)c2ccccc12

InChI

InChI=1S/C15H10N2O/c16-10-17-13-7-3-1-5-11(13)9-15(18)12-6-2-4-8-14(12)17/h1-8H,9H2

Property Name	Value
Molecular Formula	C15H10N2O1
Molecular Weight	234.08
AlogP	3.04
Hydrogen Bond Acceptor	3.0
Polar Surface Area	44.1
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H10N2O1

Molecular Weight

234.08

AlogP

3.04

Hydrogen Bond Acceptor

3.0

Polar Surface Area

44.1

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	78880-65-6
NORMAN SUSDAT
FDA SRS	KE9ZC89P6U
PubChem	15895875
ChemSpider	11305418.0

Resources

Reference

CAS NUMBER

78880-65-6

NORMAN SUSDAT

FDA SRS

KE9ZC89P6U

PubChem

15895875

ChemSpider

11305418.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

10,11-DIHYDRO-10-OXO-5H-DIBENZ(B,F)AZEPINE-5-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References