EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DE1C40J988
EPA CompTox	DTXSID30209024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DE1C40J988

EPA CompTox

DTXSID30209024


InChI Key	KMEHEQFDWWYZIO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-16-14-12-10-8-6-4-2/h3-45H2,1-2H3

InChI Key

KMEHEQFDWWYZIO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-16-14-12-10-8-6-4-2/h3-45H2,1-2H3

Property Name	Value
Molecular Formula	C46H92O2
Molecular Weight	676.71
AlogP	16.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	43.0
Polar Surface Area	26.3
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C46H92O2

Molecular Weight

676.71

AlogP

16.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

43.0

Polar Surface Area

26.3

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	6027-71-0
NORMAN SUSDAT
FDA SRS	DE1C40J988
PubChem	80126
ChemSpider	72375.0

Resources

Reference

CAS NUMBER

6027-71-0

NORMAN SUSDAT

FDA SRS

DE1C40J988

PubChem

80126

ChemSpider

72375.0

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

TRIACONTYL PALMITATE

Structure

Physicochemical Descriptors

Cross References