EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UJ6649K4E4
EPA CompTox	DTXSID7071521

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UJ6649K4E4

EPA CompTox

DTXSID7071521


InChI Key	PJWURJVLYPGKCO-UHFFFAOYSA-N
Smiles	O=C(n1ccnc1)c1c(cccc1)C(=O)n1ccnc1
InChI	InChI=1S/C14H10N4O2/c19-13(17-7-5-15-9-17)11-3-1-2-4-12(11)14(20)18-8-6-16-10-18/h1-10H

InChI Key

PJWURJVLYPGKCO-UHFFFAOYSA-N

Smiles

O=C(n1ccnc1)c1c(cccc1)C(=O)n1ccnc1

InChI

InChI=1S/C14H10N4O2/c19-13(17-7-5-15-9-17)11-3-1-2-4-12(11)14(20)18-8-6-16-10-18/h1-10H

Property Name	Value
Molecular Formula	C14H10N4O2
Molecular Weight	266.08
AlogP	1.46
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	69.78
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10N4O2

Molecular Weight

266.08

AlogP

1.46

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

69.78

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68413-79-6
NORMAN SUSDAT
FDA SRS	UJ6649K4E4
PubChem	110223
ChemSpider	98968.0

Resources

Reference

CAS NUMBER

68413-79-6

NORMAN SUSDAT

FDA SRS

UJ6649K4E4

PubChem

110223

ChemSpider

98968.0

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

1H-IMIDAZOLE, 1,1'-(1,2-PHENYLENEDICARBONYL)BIS-

Structure

Physicochemical Descriptors

Cross References