EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70987218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70987218


InChI Key	PBHKDCBZJONOSA-UHFFFAOYSA-N
Smiles	O=C(OCC(C)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC
InChI	InChI=1/C41H78O6/c1-5-8-11-14-17-20-23-26-29-32-38(42)45-35-41(4,36-46-39(43)33-30-27-24-21-18-15-12-9-6-2)37-47-40(44)34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3

InChI Key

PBHKDCBZJONOSA-UHFFFAOYSA-N

Smiles

O=C(OCC(C)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC

InChI

InChI=1/C41H78O6/c1-5-8-11-14-17-20-23-26-29-32-38(42)45-35-41(4,36-46-39(43)33-30-27-24-21-18-15-12-9-6-2)37-47-40(44)34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3

Property Name	Value
Molecular Formula	C41H78O6
Molecular Weight	666.58
AlogP	12.39
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	36.0
Polar Surface Area	78.9
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C41H78O6

Molecular Weight

666.58

AlogP

12.39

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

36.0

Polar Surface Area

78.9

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	67873-95-4
NORMAN SUSDAT
PubChem	105848

Resources

Reference

CAS NUMBER

67873-95-4

NORMAN SUSDAT

PubChem

105848

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

2-METHYL-2-[[(1-OXODODECYL)OXY]METHYL]PROPANE-1,3-DIYL DILAURATE

Structure

Physicochemical Descriptors

Cross References