ContaminantDB: 5-nitrovanillin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:12:51 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045392

Identification

Common Name

5-nitrovanillin

Class

Small Molecule

Description

A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-Methoxy-4-hydroxy-5-nitrobenzaldehyde	ChEBI
4-Hydroxy-3-methoxy-5-nitro-benzaldehyde	ChEBI

Chemical Formula

C₈H₇NO₅

Average Molecular Mass

197.146 g/mol

Monoisotopic Mass

197.032 g/mol

CAS Registry Number

6635-20-7

IUPAC Name

4-hydroxy-3-methoxy-5-nitrobenzaldehyde

Traditional Name

5-nitrovanillin

SMILES

COC1=CC(C=O)=CC(=C1O)N(=O)=O

InChI Identifier

InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3

InChI Key

ZEHYRTJBFMZHCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Nitrobenzaldehyde
Nitrophenol
Methoxyphenol
Hydroxybenzaldehyde
Methoxyaniline
Phenol ether
Phenoxy compound
Nitroaromatic compound
Anisole
Methoxybenzene
Benzoyl
Benzaldehyde
Phenol
Aryl-aldehyde
Alkyl aryl ether
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Ether
Aldehyde
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:48385 )
phenols (CHEBI:48385 )
benzaldehydes (CHEBI:48385 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

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	2.06 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.16	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.41 m³·mol⁻¹	ChemAxon
Polarizability	17.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-8184e5fbce12aec3b38f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0900000000-549bbe27aca34335a27e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9600000000-03c8c1b1431445381195	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0900000000-2a51a2bc67441c8a2da2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-8a6ff88a52ca1cab1bfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0i09-3900000000-d1fcf1fee8379692f5a0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

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

48385

PubChem Compound ID

81134

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

5-nitrovanillin (CHEM045392)

Structure for CHEM045392: 5-nitrovanillin