Ethanol, 2,2-dibromo-2-nitro- (CED0116736)

Record Information

Version

1.0

Creation Date

2016-05-19 04:32:58 UTC

Update Date

2026-08-22 09:34:41 UTC

SynCED ID

CED0116736

Secondary Accession Numbers

CHEM014607

Identification

Common Name

Ethanol, 2,2-dibromo-2-nitro-

Class

Small Molecule

Description

Ethanol, 2,2-dibromo-2-nitro- belongs to the organic nitro compounds, a subclass of allyl-type 1,3-dipolar organic compounds within the organic compounds. This compound has the formula C2H3Br2NO3 and an average molecular weight of 248.86 g/mol. It is further classified as an organic 1,3-dipolar compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂H₃Br₂NO₃

Average Molecular Mass

248.858 g/mol

Monoisotopic Mass

246.848 g/mol

CAS Registry Number

69094-18-4

IUPAC Name

2,2-dibromo-2-nitroethan-1-ol

Traditional Name

ethanol, 2,2-dibromo-2-nitro-

SMILES

OCC(Br)(Br)N(=O)=O

InChI Identifier

InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2

InChI Key

FMNZAHDAULEOSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-nitro compounds

Alternative Parents

Substituents

Bromohydrin
Halohydrin
C-nitro compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Alcohol
Hydrocarbon derivative
Organic zwitterion
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organobromide
Organic oxide
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl bromide
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	3.74 g/L	ALOGPS
logP	1.44	ALOGPS
logP	0.89	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.73 m³·mol⁻¹	ChemAxon
Polarizability	13.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-0002-0090000000-2103a0c9c395cbef2daa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-0090000000-57d4a14cf7a7908dcd1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-9110000000-ba745dac3f9d3f0b0175	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-1090000000-f057749b5a63f519f121	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mk-3490000000-08ad7a40271c24834ad5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3910000000-322914af4914d2c40569	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
48.0 Log mg/kg [30:86]	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
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	PubChem
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000619	Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.	Personal care & cosmetics	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	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	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 1 E-value 28.2593
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.2 Low confidence Statistical Significance 0.0075 Supporting Reference Compounds 2 E-value 58.1534
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.4743
Click to view 3D structure	Modulator of drug activity A	Q8X6S1	Escherichia coli O157:H7	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.2 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 2 E-value 31.5289
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0215 Supporting Reference Compounds 1 E-value 167.22
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.2 Low confidence Statistical Significance 0.7418 Supporting Reference Compounds 472 E-value 5774.93
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.2 Low confidence Statistical Significance 0.737 Supporting Reference Compounds 407 E-value 5737.64
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.212 Low confidence Statistical Significance 0.0287 Supporting Reference Compounds 15 E-value 223.349
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.188 Low confidence Statistical Significance 0.784 Supporting Reference Compounds 372 E-value 6103.46
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.216 Low confidence Statistical Significance 0.1988 Supporting Reference Compounds 73 E-value 1547.88
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.188 Low confidence Statistical Significance 0.7662 Supporting Reference Compounds 332 E-value 5965.2
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.188 Low confidence Statistical Significance 0.6347 Supporting Reference Compounds 165 E-value 4941.4
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.178 Low confidence Statistical Significance 0.772 Supporting Reference Compounds 205 E-value 6010.04
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.2 Low confidence Statistical Significance 0.7791 Supporting Reference Compounds 117 E-value 6065.47
Click to view 3D structure	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0464 Supporting Reference Compounds 1 E-value 361.454
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.205 Low confidence Statistical Significance 0.9297 Supporting Reference Compounds 425 E-value 7237.8
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.188 Low confidence Statistical Significance 0.7788 Supporting Reference Compounds 193 E-value 6062.82
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.184 Low confidence Statistical Significance 0.9756 Supporting Reference Compounds 1022 E-value 7594.97
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.174 Low confidence Statistical Significance 0.993 Supporting Reference Compounds 1245 E-value 7730.35
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	Q13936	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.174 Low confidence Statistical Significance 0.8115 Supporting Reference Compounds 71 E-value 6317.7
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.167 Low confidence Statistical Significance 0.8657 Supporting Reference Compounds 166 E-value 6739.64
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.17 Low confidence Statistical Significance 0.9849 Supporting Reference Compounds 1158 E-value 7667.06
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.188 Low confidence Statistical Significance 0.7222 Supporting Reference Compounds 157 E-value 5622.27
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.16 Low confidence Statistical Significance 0.1716 Supporting Reference Compounds 1 E-value 1335.81
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.174 Low confidence Statistical Significance 0.9633 Supporting Reference Compounds 391 E-value 7499.6