EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90893721

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90893721


InChI Key	MVELOSYXCOVILT-UHFFFAOYSA-N
Smiles	CC(O)CC(C)(C)OOC(=O)CCCCCC(C)(C)C
InChI	InChI=1S/C16H32O4/c1-13(17)12-16(5,6)20-19-14(18)10-8-7-9-11-15(2,3)4/h13,17H,7-12H2,1-6H3

InChI Key

MVELOSYXCOVILT-UHFFFAOYSA-N

Smiles

CC(O)CC(C)(C)OOC(=O)CCCCCC(C)(C)C

InChI

InChI=1S/C16H32O4/c1-13(17)12-16(5,6)20-19-14(18)10-8-7-9-11-15(2,3)4/h13,17H,7-12H2,1-6H3

Property Name	Value
Molecular Formula	C16H32O4
Molecular Weight	288.23
AlogP	4.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	55.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H32O4

Molecular Weight

288.23

AlogP

4.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

55.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	95718-78-8
NORMAN SUSDAT
PubChem	44146930

Resources

Reference

CAS NUMBER

95718-78-8

NORMAN SUSDAT

PubChem

44146930

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

3-HYDROXY-1,1-DIMETHYLBUTYL PEROXYNEODECANOATE

Structure

Physicochemical Descriptors

Cross References