3-heptoxypropane-1,2-diol (CED0231572)

Record Information

Version

1.0

Creation Date

2026-08-26 19:26:01 UTC

Update Date

2026-08-26 19:26:01 UTC

Accession Number

CHEM275408

Identification

Common Name

3-heptoxypropane-1,2-diol

Class

Small Molecule

Description

3-heptoxypropane-1,2-diol belongs to the monoradylglycerols, a subclass of glycerolipids within the organic compounds. It has the chemical formula C10H22O3 and an average molecular weight of 190.28 g/mol. This compound is further classified under the superclass of lipids and lipid-like molecules.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₂₂O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

190.157 g/mol

CAS Registry Number

10305-39-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCOCC(CO)O

InChI Identifier

InChI=1S/C10H22O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3

InChI Key

LUCBXPCLWJFUFS-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

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
8946.0	Log mg/kg	[5000:16000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	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	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	5.68299
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	1.55698
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)	3.11397
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	8.79696
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	3.03612
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	1.63483
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	6.22794
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	36.667
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	0.467095
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	4.9045
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	2.56902
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	2.41333
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	4.35956
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	8.48557
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	1148.74
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	3.19182
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	4.67095
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	312.876