EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JHQ7M3460
EPA CompTox	DTXSID30183178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JHQ7M3460

EPA CompTox

DTXSID30183178


InChI Key	IVUAAOBNUNMJQC-UHFFFAOYSA-N
Smiles	O=C1CN=C(c2ccccc2)c2ccccc2N1
InChI	InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)

InChI Key

IVUAAOBNUNMJQC-UHFFFAOYSA-N

Smiles

O=C1CN=C(c2ccccc2)c2ccccc2N1

InChI

InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)

Property Name	Value
Molecular Formula	C15H12N2O1
Molecular Weight	236.09
AlogP	3.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.95
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H12N2O1

Molecular Weight

236.09

AlogP

3.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.95

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2898-08-0
NORMAN SUSDAT
FDA SRS	4JHQ7M3460
PubChem	76175
ChemSpider	68659.0

Resources

Reference

CAS NUMBER

2898-08-0

NORMAN SUSDAT

FDA SRS

4JHQ7M3460

PubChem

76175

ChemSpider

68659.0

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

1,3-DIHYDRO-5-PHENYL-2H-1,4-BENZODIAZEPIN-2-ONE

Structure

Physicochemical Descriptors

Cross References