(2-Hydroxyethyl) hydrogen adipate (CED0011094)

Record Information

Version

1.0

Creation Date

2026-04-04 16:51:05 UTC

Update Date

2026-04-04 16:51:05 UTC

Accession Number

CHEM076880

Identification

Common Name

(2-Hydroxyethyl) hydrogen adipate

Class

Small Molecule

Description

(2-Hydroxyethyl) hydrogen adipate is an organic compound with the formula C8H14O5 and an average molecular weight of 190.19 g/mol. (2-Hydroxyethyl) hydrogen adipate belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance is recorded as being found in or released from two sources: electrical and electronic equipment, specifically antennas and gas filled discharge tubes with solid cathode.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₄O₅

Average Molecular Mass

190.195 g/mol

Monoisotopic Mass

190.084 g/mol

CAS Registry Number

94109-19-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OCCOC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

InChI Key

YXCHMHANQUUDOV-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0fic-9500000000-0e222c56ae25cf9f5a31	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0fk9-8960000000-f5ae7ec4ed8d73165d72	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-1900000000-1b68d3a4203c2d2b8946	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9700000000-74ee46188fad58a5dbd5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054w-9100000000-8224f475309332a306f8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002k-1900000000-862b9632afa76aa39518	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004m-5900000000-656ca77940e5cb87bc2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9300000000-0ce808b8b3fda65ffd31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004r-2900000000-756bea861eac3d4fd625	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdi-3900000000-119b12f383058dddf1fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9100000000-d73bc4edc984badc8eaf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f92-7900000000-ae0975d3d73f3e7bd2cb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0571-9300000000-205e81f900e4dda0abb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9000000000-a814d4787c2e88ff1a24	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	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
6346.0	Log mg/kg	[3600:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	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	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	0.544945
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	22.187
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	31.996
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	31.1397
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	77.6157
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	12.7673
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	42.35
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	112.259
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	42.1943
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	1.24559
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	3.26967
Click to view 3D structure	Long-chain-fatty-acid--CoA ligase 6	Q9UKU0	Humans	Predicted (SEA)	17.7496
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	12.6894
Click to view 3D structure	Fatty acid-binding protein, heart	P05413	Humans	Predicted (SEA)	6.92858
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	13.935
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	23.1991
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	3.34752
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	3.26967
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	34.5651
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	27.5586
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	11.4438
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	27.3251
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	19.3845
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	703.835