EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y76PJX8L3C
EPA CompTox	DTXSID40229359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y76PJX8L3C

EPA CompTox

DTXSID40229359


InChI Key	HENMVDHJHVQKCQ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)C1=Cc2ccccc2N(C#N)c2ccccc12
InChI	InChI=1S/C15H9N3O2/c16-10-17-13-7-3-1-5-11(13)9-15(18(19)20)12-6-2-4-8-14(12)17/h1-9H

InChI Key

HENMVDHJHVQKCQ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)C1=Cc2ccccc2N(C#N)c2ccccc12

InChI

InChI=1S/C15H9N3O2/c16-10-17-13-7-3-1-5-11(13)9-15(18(19)20)12-6-2-4-8-14(12)17/h1-9H

Property Name	Value
Molecular Formula	C15H9N3O2
Molecular Weight	263.07
AlogP	3.39
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	70.17
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H9N3O2

Molecular Weight

263.07

AlogP

3.39

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

70.17

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	78880-63-4
NORMAN SUSDAT
FDA SRS	Y76PJX8L3C
PubChem	22467891
ChemSpider	13474385.0

Resources

Reference

CAS NUMBER

78880-63-4

NORMAN SUSDAT

FDA SRS

Y76PJX8L3C

PubChem

22467891

ChemSpider

13474385.0

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-NITRO-5H-DIBENZ(B,F)AZEPINE-5-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References