EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20275056

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20275056


InChI Key	QQWAKSKPSOFJFF-UHFFFAOYSA-N
Smiles	CCCCCCC(C)(C)C(=O)OCC1CO1
InChI	InChI=1S/C13H24O3/c1-4-5-6-7-8-13(2,3)12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3

InChI Key

QQWAKSKPSOFJFF-UHFFFAOYSA-N

Smiles

CCCCCCC(C)(C)C(=O)OCC1CO1

InChI

InChI=1S/C13H24O3/c1-4-5-6-7-8-13(2,3)12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C13H24O3
Molecular Weight	228.17
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	38.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H24O3

Molecular Weight

228.17

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

38.83

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	52636-92-7
NORMAN SUSDAT
PubChem	33600
ChemSpider	30997.0

Resources

Reference

CAS NUMBER

52636-92-7

NORMAN SUSDAT

PubChem

33600

ChemSpider

30997.0

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...

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Last update: Monday, 3 November 2025

GLYCIDYL 2,2-DIMETHYLOCTANOATE

Structure

Physicochemical Descriptors

Cross References