EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70204199

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70204199


InChI Key	VTXXMYYOSSNAFD-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCC(CC)(CO)CO
InChI	InChI=1S/C14H28O4/c1-3-5-6-7-8-9-13(17)18-12-14(4-2,10-15)11-16/h15-16H,3-12H2,1-2H3

InChI Key

VTXXMYYOSSNAFD-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCC(CC)(CO)CO

InChI

InChI=1S/C14H28O4/c1-3-5-6-7-8-9-13(17)18-12-14(4-2,10-15)11-16/h15-16H,3-12H2,1-2H3

Property Name	Value
Molecular Formula	C14H28O4
Molecular Weight	260.2
AlogP	2.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	66.76
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H28O4

Molecular Weight

260.2

AlogP

2.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

66.76

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	55680-38-1
NORMAN SUSDAT
PubChem	3016985
ChemSpider	2284817.0

Resources

Reference

CAS NUMBER

55680-38-1

NORMAN SUSDAT

PubChem

3016985

ChemSpider

2284817.0

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-BIS(HYDROXYMETHYL)BUTYL OCTANOATE

Structure

Physicochemical Descriptors

Cross References