EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	RXIKLNSAYMEITB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)n1nnc2ccccc12
InChI	InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3

InChI Key

RXIKLNSAYMEITB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=O)n1nnc2ccccc12

InChI

InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3

Property Name	Value
Molecular Formula	C20H31N3O1
Molecular Weight	329.25
AlogP	5.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	47.78
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H31N3O1

Molecular Weight

329.25

AlogP

5.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

47.78

Heavy Atoms

24.0

Resources	Reference
NORMAN SUSDAT
PubChem	12806180
ChemSpider	23353431.0

Resources

Reference

NORMAN SUSDAT

PubChem

12806180

ChemSpider

23353431.0

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

1-TETRADECANOYLBENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References