EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D253T06MKS
EPA CompTox	DTXSID80893730

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D253T06MKS

EPA CompTox

DTXSID80893730


InChI Key	UQJDVLPHTXQTRP-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3

InChI Key

UQJDVLPHTXQTRP-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC

InChI

InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3

Property Name	Value
Molecular Formula	C27H50O6
Molecular Weight	470.36
AlogP	6.92
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	22.0
Polar Surface Area	78.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H50O6

Molecular Weight

470.36

AlogP

6.92

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

22.0

Polar Surface Area

78.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	78-16-0
NORMAN SUSDAT
FDA SRS	D253T06MKS
PubChem	66216
ChemSpider	59601.0

Resources

Reference

CAS NUMBER

78-16-0

NORMAN SUSDAT

FDA SRS

D253T06MKS

PubChem

66216

ChemSpider

59601.0

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

1,1,1-TRIMETHYLOLPROPANE TRIHEPTANOATE

Structure

Physicochemical Descriptors

Cross References