EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QSKPHLWYYSTCMY-HWDNKUKLSA-N
Smiles	O=C(OCC(CO)(CO)COC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCCCC=CCC(O)CCCCCC
InChI	InChI=1/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3

InChI Key

QSKPHLWYYSTCMY-HWDNKUKLSA-N

Smiles

O=C(OCC(CO)(CO)COC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCCCC=CCC(O)CCCCCC

InChI

InChI=1/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3

Property Name	Value
Molecular Formula	C41H76O8
Molecular Weight	696.55
AlogP	9.06
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	36.0
Polar Surface Area	133.52
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C41H76O8

Molecular Weight

696.55

AlogP

9.06

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

36.0

Polar Surface Area

133.52

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	28070-58-8
NORMAN SUSDAT
PubChem	6438189

Resources

Reference

CAS NUMBER

28070-58-8

NORMAN SUSDAT

PubChem

6438189

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...

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Last update: Monday, 3 November 2025

2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL BIS[(R)-12-HYDROXYOLEATE]

Structure

Physicochemical Descriptors

Cross References