acecarbromal (CED0047443)

Record Information

Version

1.0

Creation Date

2016-06-03 11:00:45 UTC

Update Date

2026-08-25 12:54:35 UTC

Accession Number

CHEM043526

Identification

Common Name

acecarbromal

Class

Small Molecule

Description

Acecarbromal is an organic compound with the chemical formula C9H15BrN2O3 and an average molecular weight of 279.13 g/mol. According to its chemical classification, acecarbromal belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. The compound has been identified in or released from 26 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, adjustable resistors, colour television systems, and conductors or conductive bodies characterised by the conductive materials, among 17 other sources. It is also recorded in drinking water and water supply, specifically within drinking water. Additional sources include soap detergents from household cleaning and consumer products, food preservation from food, food processing and cookware, and tents or canopies from building and construction. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Paxarel	Kegg
Acetylcarbobromal	MeSH
Abasin	MeSH

Chemical Formula

C₉H₁₅BrN₂O₃

Average Molecular Mass

279.134 g/mol

Monoisotopic Mass

278.027 g/mol

CAS Registry Number

77-66-7

IUPAC Name

3-(2-bromo-2-ethyl-1-hydroxybutylidene)-1-(1-hydroxyethylidene)urea

Traditional Name

3-(2-bromo-2-ethyl-1-hydroxybutylidene)-1-(1-hydroxyethylidene)urea

SMILES

CCC(Br)(CC)C(O)=NC(=O)N=C(C)O

InChI Identifier

InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)

InChI Key

SAZUGELZHZOXHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n,n'-diacyl ureas. N,N'-diacyl ureas are compounds containing a N-acyl group on each nitrogen atom of an urea.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

N,N'-diacyl ureas

Alternative Parents

Substituents

N,n'-diacyl urea
N-acyl urea
N-acyl-amine
Dicarboximide
Acetamide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Alkyl bromide
Hydrocarbon derivative
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	0.18 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.91 m³·mol⁻¹	ChemAxon
Polarizability	24.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-01td-3980000000-efd1821b6e9ea8be1f91	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p6-8970000000-e04a506e4553456367ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-3900000000-71c205b458cf66c80ef5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-4290000000-5c4256cd64beb8676a6d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-5790000000-7758a7d8558160427b28	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9600000000-98880903782d55c8b196	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
831.0	Log mg/kg	[470:1500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
586	Fishing Boats	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
621	Chutes And Slides	Recreation & sports surfaces	Not Available
622	Game Accessories	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	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	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	2403.21
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1843.94
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	1491.67
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	22.1092
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	1881.3
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	1784.62
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	1355.9
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	166.052
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	296.216
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3310.38
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	825.825
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	3675.34
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	216.032
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	872.845
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	4790.14
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	1537.06
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q4QKG6	Haemophilus influenzae (strain 86-028NP)	Predicted (SEA)	231.368
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	17.9832
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	5486.89
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	660.006
Click to view 3D structure	Cytosolic carboxypeptidase 2	Q5U5Z8	Humans	Predicted (SEA)	360.52
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	6829.95
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	7149.91
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	4769.04
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	5420.17