EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00888749

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00888749


InChI Key	BLWCFLZFCPRTNV-UHFFFAOYSA-N
Smiles	CCCCC(CC)C(=O)OOC(C)(C)CC(C)O
InChI	InChI=1/C14H28O4/c1-6-8-9-12(7-2)13(16)17-18-14(4,5)10-11(3)15/h11-12,15H,6-10H2,1-5H3

InChI Key

BLWCFLZFCPRTNV-UHFFFAOYSA-N

Smiles

CCCCC(CC)C(=O)OOC(C)(C)CC(C)O

InChI

InChI=1/C14H28O4/c1-6-8-9-12(7-2)13(16)17-18-14(4,5)10-11(3)15/h11-12,15H,6-10H2,1-5H3

Property Name	Value
Molecular Formula	C14H28O4
Molecular Weight	260.2
AlogP	3.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	55.76
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H28O4

Molecular Weight

260.2

AlogP

3.23

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

55.76

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	95732-35-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

95732-35-7

NORMAN SUSDAT

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

1,1-DIMETHYL-3-HYDROXY-BUTYL PEROXY 2-ETHYLHEXANOATE

Structure

Physicochemical Descriptors

Cross References