EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0WFY968VMD
EPA CompTox	DTXSID10950244

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0WFY968VMD

EPA CompTox

DTXSID10950244


InChI Key	OJHVHISDCQKHDC-UHFFFAOYSA-N
Smiles	O=C(OCC(OC(=O)CC)COC(=O)CCCCCCCCCCCCCCCCC)CC
InChI	InChI=1/C27H50O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-24(33-26(29)6-3)22-31-25(28)5-2/h24H,4-23H2,1-3H3

InChI Key

OJHVHISDCQKHDC-UHFFFAOYSA-N

Smiles

O=C(OCC(OC(=O)CC)COC(=O)CCCCCCCCCCCCCCCCC)CC

InChI

InChI=1/C27H50O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-24(33-26(29)6-3)22-31-25(28)5-2/h24H,4-23H2,1-3H3

Property Name	Value
Molecular Formula	C27H50O6
Molecular Weight	470.36
AlogP	7.07
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	23.0
Polar Surface Area	78.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H50O6

Molecular Weight

470.36

AlogP

7.07

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

23.0

Polar Surface Area

78.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	27579-33-5
NORMAN SUSDAT
FDA SRS	0WFY968VMD
PubChem	119614

Resources

Reference

CAS NUMBER

27579-33-5

NORMAN SUSDAT

FDA SRS

0WFY968VMD

PubChem

119614

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

2,3-BIS(1-OXOPROPOXY)PROPYL STEARATE

Structure

Physicochemical Descriptors

Cross References