[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CED0078976)

Record Information

Version

1.0

Creation Date

2026-08-22 12:16:20 UTC

Update Date

2026-08-22 12:16:20 UTC

SynCED ID

CED0078976

Secondary Accession Numbers

CHEM214789

Identification

Common Name

[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

Class

Small Molecule

Description

[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 624.90 g/mol, [3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is a heavy molecule. It has the chemical formula C39H60O6 and is classified as a benzenoid. This compound is found in or released from one recorded source: electrical and electronic equipment, specifically discharge lamps.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₆

Average Molecular Mass

624.900 g/mol

Monoisotopic Mass

624.439 g/mol

CAS Registry Number

10493-50-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C39H60O6/c1-35(2,3)27-19-25(20-28(33(27)42)36(4,5)6)15-17-31(40)44-23-39(13,14)24-45-32(41)18-16-26-21-29(37(7,8)9)34(43)30(22-26)38(10,11)12/h19-22,42-43H,15-18,23-24H2,1-14H3

InChI Key

BYOVXTQEHIZGIW-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6995.0 Log mg/kg [3900:12000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.311 Statistical Significance 0.0063 Supporting Reference Compounds 78 E-value 48.8115
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.311 Statistical Significance 0.0027 Supporting Reference Compounds 43 E-value 20.7857
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.311 Statistical Significance 0.0115 Supporting Reference Compounds 136 E-value 89.2152
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.298 Low confidence Statistical Significance 0.0348 Supporting Reference Compounds 201 E-value 270.915
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.389 Statistical Significance 0.1748 Supporting Reference Compounds 472 E-value 1360.57
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.367 Statistical Significance 0.1536 Supporting Reference Compounds 315 E-value 1195.92
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.389 Statistical Significance 0.0074 Supporting Reference Compounds 29 E-value 57.842
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.255 Low confidence Statistical Significance 0.6409 Supporting Reference Compounds 1245 E-value 4989.28
Click to view 3D structure	CDGSH iron-sulfur domain-containing protein 1	Q9NZ45	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.367 Statistical Significance 0.0037 Supporting Reference Compounds 22 E-value 28.8821
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.286 Low confidence Statistical Significance 0.1082 Supporting Reference Compounds 182 E-value 842.64
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.286 Low confidence Statistical Significance 0.0793 Supporting Reference Compounds 106 E-value 617.033
Click to view 3D structure	Pantothenate kinase, putative	Q8ILP4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0103 Supporting Reference Compounds 1 E-value 79.8733
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.255 Low confidence Statistical Significance 0.3067 Supporting Reference Compounds 305 E-value 2387.95
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.306 Statistical Significance 0.169 Supporting Reference Compounds 128 E-value 1315.42
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.7972 Supporting Reference Compounds 1538 E-value 6205.83
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.269 Low confidence Statistical Significance 0.2101 Supporting Reference Compounds 226 E-value 1635.53
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.269 Low confidence Statistical Significance 0.2104 Supporting Reference Compounds 227 E-value 1638.26
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.265 Low confidence Statistical Significance 0.6443 Supporting Reference Compounds 793 E-value 5015.98
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.24 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 12 E-value 14.4021
Click to view 3D structure	Trypanothione reductase	P39040	Crithidia fasciculata	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.007 Supporting Reference Compounds 1 E-value 54.728
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.255 Low confidence Statistical Significance 0.1426 Supporting Reference Compounds 150 E-value 1110.21
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.25 Low confidence Statistical Significance 0.781 Supporting Reference Compounds 1130 E-value 6080.18
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.273 Low confidence Statistical Significance 0.731 Supporting Reference Compounds 1301 E-value 5690.54
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.269 Low confidence Statistical Significance 0.414 Supporting Reference Compounds 406 E-value 3222.8
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.255 Low confidence Statistical Significance 0.0453 Supporting Reference Compounds 55 E-value 352.346