ContaminantDB: Nitromethylidenecyclohexane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (30)XML

Record Information

Version

1.0

Creation Date

2009-06-18 21:54:32 UTC

Update Date

2026-08-23 18:18:25 UTC

Accession Number

CHEM000909

Identification

Common Name

Nitromethylidenecyclohexane

Class

Small Molecule

Description

Nitromethylidenecyclohexane is an exogenous organic compound with the formula C7H11NO2 and an average molecular weight of 141.17 g/mol. It exists as a solid at room temperature. Nitromethylidenecyclohexane belongs to the organic nitro compounds, a subclass of allyl-type 1,3-dipolar organic compounds within the organic compounds. This compound acts as a neurotransmitter mimic with both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. It has five recorded protein targets, including the acetylcholine receptor subunit beta (CHRNB1), neuronal acetylcholine receptor subunit alpha-3 (CHRNA3), neuronal acetylcholine receptor subunit alpha-4 (CHRNA4), and neuronal acetylcholine receptor subunit beta-2 (CHRNB2), as well as one other protein.

Contaminant Sources

T3DB toxins

Contaminant Type

Human Neurotoxin
Nitromethylene
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₁NO₂

Average Molecular Mass

141.168 g/mol

Monoisotopic Mass

141.079 g/mol

CAS Registry Number

27861-39-8

IUPAC Name

nitromethylidenecyclohexane

Traditional Name

(nitromethylidene)cyclohexane

SMILES

[O-][N+](=O)C=C1CCCCC1

InChI Identifier

InChI=1S/C7H11NO2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2

InChI Key

JVQOIOZEAYCROA-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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.02	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-9.3	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	38.24 m³·mol⁻¹	ChemAxon
Polarizability	14.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-a8f04dc753db83778415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-faf1d17c8e60ece78db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9200000000-98b6674cfaa8ac2b7958	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0900000000-d11532a01d60e7127039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-4900000000-f40e1c4930aad8a780bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-9800000000-220f684896f1841ca46a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (1)

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Nitromethylenes are used as pesticides. (1)

Minimum Risk Level

Not Available

Health Effects

Nitromethylenes are neurotoxic. (1)

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

293636

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nitromethylidenecyclohexane (CHEM000909)

Structure for CHEM000909: Nitromethylidenecyclohexane