EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G4MKU7WKZ6
EPA CompTox	DTXSID60234581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G4MKU7WKZ6

EPA CompTox

DTXSID60234581


InChI Key	YOGYDRXODPAZFW-UHFFFAOYSA-N
Smiles	CC(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)CO
InChI	InChI=1S/C14H26O5/c1-10(2)11(16)18-8-13(3,4)9-19-12(17)14(5,6)7-15/h10,15H,7-9H2,1-6H3

InChI Key

YOGYDRXODPAZFW-UHFFFAOYSA-N

Smiles

CC(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)CO

InChI

InChI=1S/C14H26O5/c1-10(2)11(16)18-8-13(3,4)9-19-12(17)14(5,6)7-15/h10,15H,7-9H2,1-6H3

Property Name	Value
Molecular Formula	C14H26O5
Molecular Weight	274.18
AlogP	1.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	72.83
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H26O5

Molecular Weight

274.18

AlogP

1.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

72.83

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85391-95-3
NORMAN SUSDAT
FDA SRS	G4MKU7WKZ6
PubChem	16205612
ChemSpider	17333807.0

Resources

Reference

CAS NUMBER

85391-95-3

NORMAN SUSDAT

FDA SRS

G4MKU7WKZ6

PubChem

16205612

ChemSpider

17333807.0

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

2,2-DIMETHYL-3-(2-METHYL-1-OXOPROPOXY)PROPYL 3-HYDROXYPIVALATE

Structure

Physicochemical Descriptors

Cross References