EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LJ3GCJ4A73
EPA CompTox	DTXSID20207852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LJ3GCJ4A73

EPA CompTox

DTXSID20207852


InChI Key	GDSGXRQXKTWBOS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChI	InChI=1S/C39H81N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3

InChI Key

GDSGXRQXKTWBOS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCCCCCCCCC

InChI

InChI=1S/C39H81N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3

Property Name	Value
Molecular Formula	C39H81N1
Molecular Weight	563.64
AlogP	14.22
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	3.24
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C39H81N1

Molecular Weight

563.64

AlogP

14.22

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

3.24

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	5910-77-0
NORMAN SUSDAT
FDA SRS	LJ3GCJ4A73
PubChem	80012
ChemSpider	72267.0

Resources

Reference

CAS NUMBER

5910-77-0

NORMAN SUSDAT

FDA SRS

LJ3GCJ4A73

PubChem

80012

ChemSpider

72267.0

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

TRIS(TRIDECYL)AMINE

Structure

Physicochemical Descriptors

Cross References