Nitroethane (CED0011018)

Record Information

Version

1.0

Creation Date

2016-05-19 04:43:24 UTC

Update Date

2026-08-22 09:51:45 UTC

Accession Number

CHEM015099

Identification

Common Name

Nitroethane

Class

Small Molecule

Description

Nitroethane is an organic compound with the chemical formula C2H5NO2 and an average molecular weight of 75.07 g/mol. Nitroethane belongs to the organic nitro compounds, a subclass of allyl-type 1,3-dipolar organic compounds within the organic compounds. In industrial applications, the compound serves as a solvent. It has been identified in or released from 18 recorded sources across several categories. Within electrical and electronic equipment, it is associated with amplifiers, antennas, electric switches, adjustable resistors, and conductors or conductive bodies characterised by the conductive materials, among five other sources. In the context of food, food processing, and cookware, it is linked to food preservation, the processing of meats, fermentation processes for beer, and the preparation of wine or sparkling wine. Additionally, it is found in household cleaning and consumer products, specifically within soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Nitroethane	ChEBI
Nitroethan	ChEBI
b-Lactam	Generator
Β-lactam	Generator
Ethylnitronate	MeSH

Chemical Formula

C₂H₅NO₂

Average Molecular Mass

75.067 g/mol

Monoisotopic Mass

75.032 g/mol

CAS Registry Number

79-24-3

IUPAC Name

nitroethane

Traditional Name

nitroethane

SMILES

CCN(=O)=O

InChI Identifier

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

InChI Key

MCSAJNNLRCFZED-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

C-nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitroalkane (CHEBI:16268 )
a small molecule (CPD-12077 )

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	27.2 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.38	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.34 m³·mol⁻¹	ChemAxon
Polarizability	6.54 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 GC-MS	Predicted GC-MS Spectrum	splash10-004i-9000000000-940daaadad8b27575a28	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	splash10-004i-9000000000-83e660ca5faa16ab9934	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9000000000-83040018f6f4a758a847	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dl-9000000000-e35195aa29a556f05aca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-4ceda5dad2dced3e458a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-45d162545d2ef4de936a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-3f5db0ec2c8aa30b5d87	Not Available	View Spectrum
MS	MS Spectrum	splash10-004i-9000000000-888e96b912dd889ca58a	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
243.0	Log mg/kg	[140:430]	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
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	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
529	Power Cables	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	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
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	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	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	6276.28
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	6281.42
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6469.27
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	6120.74
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7174.74
Click to view 3D structure	Neurotensin receptor type 1	P30989	Humans	Predicted (SEA)	4228.07
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	5972.98
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	2958.97
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	404.115
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	6880.08
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	964.708
Click to view 3D structure	Ribonuclease SLFN12	Q8IYM2	Humans	Predicted (SEA)	123.391
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	7016.08
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	115.528
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	4523.82
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	70.0643
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	7071.2
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	6690.75
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7053.53
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	98.635
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	3951.39
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	60.3331
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	4308.57
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	5641.11
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6535.13