EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6LS25C273E
EPA CompTox	DTXSID20165089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6LS25C273E

EPA CompTox

DTXSID20165089


InChI Key	ILXRSCZVHSZGCS-UHFFFAOYSA-N
Smiles	CCCc1nc2cc(cc(C)c2[nH]1)c1nc2ccccc2n1C
InChI	InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)

InChI Key

ILXRSCZVHSZGCS-UHFFFAOYSA-N

Smiles

CCCc1nc2cc(cc(C)c2[nH]1)c1nc2ccccc2n1C

InChI

InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)

Property Name	Value
Molecular Formula	C19H20N4
Molecular Weight	304.17
AlogP	4.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.5
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H20N4

Molecular Weight

304.17

AlogP

4.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.5

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	152628-02-9
NORMAN SUSDAT
FDA SRS	6LS25C273E
PubChem	9796488
ChemSpider	7972254.0

Resources

Reference

CAS NUMBER

152628-02-9

NORMAN SUSDAT

FDA SRS

6LS25C273E

PubChem

9796488

ChemSpider

7972254.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-METHYL-6-(1-METHYL-1H-BENZIMIDAZOL-2-YL)-2-PROPYL-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References