EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NM78SNH3G3
EPA CompTox	DTXSID40869077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NM78SNH3G3

EPA CompTox

DTXSID40869077


InChI Key	AVBBHCMDRGQBNW-UHFFFAOYSA-N
Smiles	CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1
InChI	InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3

InChI Key

AVBBHCMDRGQBNW-UHFFFAOYSA-N

Smiles

CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1

InChI

InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3

Property Name	Value
Molecular Formula	C19H38N4
Molecular Weight	322.31
AlogP	4.97
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	33.95
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H38N4

Molecular Weight

322.31

AlogP

4.97

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

33.95

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	91273-04-0
NORMAN SUSDAT
FDA SRS	NM78SNH3G3
PubChem	163595
ChemSpider	143497.0

Resources

Reference

CAS NUMBER

91273-04-0

NORMAN SUSDAT

FDA SRS

NM78SNH3G3

PubChem

163595

ChemSpider

143497.0

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-1,2,4-TRIAZOLE-1-METHANAMINE, N,N-BIS(2-ETHYLHEXYL)-

Structure

Physicochemical Descriptors

Cross References