EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40893574

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40893574


InChI Key	GJIDQGCYINNRBJ-UHFFFAOYSA-N
Smiles	CC(CC(=O)OCC(COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI	InChI=1S/C64H118O13/c1-45(31-57(7,8)9)25-51(65)72-39-63(40-73-52(66)26-46(2)32-58(10,11)12,41-74-53(67)27-47(3)33-59(13,14)15)37-71-38-64(42-75-54(68)28-48(4)34-60(16,17)18,43-76-55(69)29-49(5)35-61(19,20)21)44-77-56(70)30-50(6)36-62(22,23)24/h45-50H,25-44H2,1-24H3

InChI Key

GJIDQGCYINNRBJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C64H118O13/c1-45(31-57(7,8)9)25-51(65)72-39-63(40-73-52(66)26-46(2)32-58(10,11)12,41-74-53(67)27-47(3)33-59(13,14)15)37-71-38-64(42-75-54(68)28-48(4)34-60(16,17)18,43-76-55(69)29-49(5)35-61(19,20)21)44-77-56(70)30-50(6)36-62(22,23)24/h45-50H,25-44H2,1-24H3

Property Name	Value
Molecular Formula	C64H118O13
Molecular Weight	1094.86
AlogP	15.01
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	34.0
Polar Surface Area	167.03
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C64H118O13

Molecular Weight

1094.86

AlogP

15.01

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

34.0

Polar Surface Area

167.03

Heavy Atoms

77.0

Resources	Reference
CAS NUMBER	65870-97-5
NORMAN SUSDAT
PubChem	90684455

Resources

Reference

CAS NUMBER

65870-97-5

NORMAN SUSDAT

PubChem

90684455

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEXANOIC ACID, 3,5,5-TRIMETHYL-, 1,1-[OXYBIS[2,2-BIS[[(3,5,5-TRIMETHYL-1-OXOHEXYL)OXY]METHYL]-3,1-PROPANEDIYL]] ESTER

Structure

Physicochemical Descriptors

Cross References