EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YN56Q9YH9J
EPA CompTox	DTXSID60181107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YN56Q9YH9J

EPA CompTox

DTXSID60181107


InChI Key	UDXANBFMQUOKTQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI	InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

InChI Key

UDXANBFMQUOKTQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

Property Name	Value
Molecular Formula	C42H80O6
Molecular Weight	680.6
AlogP	12.92
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	38.0
Polar Surface Area	78.9
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H80O6

Molecular Weight

680.6

AlogP

12.92

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

38.0

Polar Surface Area

78.9

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	26536-12-9
NORMAN SUSDAT
FDA SRS	YN56Q9YH9J
PubChem	117811
ChemSpider	62521.0

Resources

Reference

CAS NUMBER

26536-12-9

NORMAN SUSDAT

FDA SRS

YN56Q9YH9J

PubChem

117811

ChemSpider

62521.0

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

TRITRIDECANOIN

Structure

Physicochemical Descriptors

Cross References