EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72393Z9635
EPA CompTox	DTXSID00242145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72393Z9635

EPA CompTox

DTXSID00242145


InChI Key	FXJAOWANXXJWGJ-UHFFFAOYSA-N
Smiles	CC(C)N=CNc1ccc(cc1)c2[nH]c(C)nc2
InChI	InChI=1S/C14H18N4/c1-10(2)16-9-17-13-6-4-12(5-7-13)14-8-15-11(3)18-14/h4-10H,1-3H3,(H,15,18)(H,16,17)

InChI Key

FXJAOWANXXJWGJ-UHFFFAOYSA-N

Smiles

CC(C)N=CNc1ccc(cc1)c2[nH]c(C)nc2

InChI

InChI=1S/C14H18N4/c1-10(2)16-9-17-13-6-4-12(5-7-13)14-8-15-11(3)18-14/h4-10H,1-3H3,(H,15,18)(H,16,17)

Property Name	Value
Molecular Formula	C14H18N4
Molecular Weight	242.15
AlogP	3.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	53.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18N4

Molecular Weight

242.15

AlogP

3.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

53.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	96153-56-9
NORMAN SUSDAT
FDA SRS	72393Z9635

Resources

Reference

CAS NUMBER

96153-56-9

NORMAN SUSDAT

FDA SRS

72393Z9635

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

BISFENTIDINE

Structure

Physicochemical Descriptors

Cross References