EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80197169

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80197169


InChI Key	TZHPWEUMBMSGIS-UHFFFAOYSA-N
Smiles	[nH]1c2ccccc2nc1c1ccc(o1)c1nc2c([nH]1)cccc2
InChI	InChI=1S/C18H12N4O/c1-2-6-12-11(5-1)19-17(20-12)15-9-10-16(23-15)18-21-13-7-3-4-8-14(13)22-18/h1-10H,(H,19,20)(H,21,22)

InChI Key

TZHPWEUMBMSGIS-UHFFFAOYSA-N

Smiles

[nH]1c2ccccc2nc1c1ccc(o1)c1nc2c([nH]1)cccc2

InChI

InChI=1S/C18H12N4O/c1-2-6-12-11(5-1)19-17(20-12)15-9-10-16(23-15)18-21-13-7-3-4-8-14(13)22-18/h1-10H,(H,19,20)(H,21,22)

Property Name	Value
Molecular Formula	C18H12N4O1
Molecular Weight	300.1
AlogP	4.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.5
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H12N4O1

Molecular Weight

300.1

AlogP

4.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.5

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	4751-41-1
NORMAN SUSDAT
PubChem	78488
ChemSpider	21172086.0

Resources

Reference

CAS NUMBER

4751-41-1

NORMAN SUSDAT

PubChem

78488

ChemSpider

21172086.0

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...

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Last update: Monday, 3 November 2025

2,2'-(2,5-FURANDIYL)BIS-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References