2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate (CED0189415)

Record Information

Version

1.0

Creation Date

2016-06-03 10:40:05 UTC

Update Date

2026-08-22 14:17:58 UTC

Accession Number

CHEM043176

Identification

Common Name

2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate

Class

Small Molecule

Description

2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 697.05 g/mol, 2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate is a heavy molecule. Its chemical formula is C41H76O8. Industrially, this compound is used as a conditioner and softener. It has been recorded in drinking water and water supply sources, with oral exposure as the recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(7-Methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoic acid	Generator

Chemical Formula

C₄₁H₇₆O₈

Average Molecular Mass

697.051 g/mol

Monoisotopic Mass

696.554 g/mol

CAS Registry Number

93803-89-5

IUPAC Name

3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate

Traditional Name

3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate

SMILES

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

InChI Identifier

InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3

InChI Key

PPKAGMLCLQWXJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	7.48	ALOGPS
logP	11.87	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	197.06 m³·mol⁻¹	ChemAxon
Polarizability	87.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1300059000-1ff59f596fe6cada8941	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052v-4804093000-f7aeaf2223095f550d70	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5i-9104042000-5bdb74f421dd8020726b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000b-0600029000-a6450bc803de074f12eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-0900031000-e779071c8a7aee0d3613	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2900020000-d7cacff5d69f99002cca	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5685.0	Log mg/kg	[3200:10000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	11.2881
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	8.56341
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	9.34191
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	8.09632
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	7.31783
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	1.32344
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	9.9647
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	441.094
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	2.33548
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	7.00643
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	11.9109
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	2.02408
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	2.88042
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	22.1092
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	24.2111
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	24.2111
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	6.46149
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	8.56341
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	572.036
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	791.026
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	522.135
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	53.8717
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	614.464
Click to view 3D structure	DNA polymerase iota	Q6R3M4	Mus musculus	Predicted (SEA)	30.5169