EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20182195

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20182195


InChI Key	WFVLGDMOCAFNNS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChI	InChI=1S/C42H87N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43(41-38-35-32-29-26-23-20-17-14-11-8-5-2)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3

InChI Key

WFVLGDMOCAFNNS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC

InChI

InChI=1S/C42H87N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43(41-38-35-32-29-26-23-20-17-14-11-8-5-2)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3

Property Name	Value
Molecular Formula	C42H87N1
Molecular Weight	605.68
AlogP	15.39
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	39.0
Polar Surface Area	3.24
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C42H87N1

Molecular Weight

605.68

AlogP

15.39

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

39.0

Polar Surface Area

3.24

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	27911-72-4
NORMAN SUSDAT
PubChem	119748
ChemSpider	106920.0

Resources

Reference

CAS NUMBER

27911-72-4

NORMAN SUSDAT

PubChem

119748

ChemSpider

106920.0

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

TRITETRADECYLAMINE

Structure

Physicochemical Descriptors

Cross References