ContaminantDB: Carnocin U I49

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:46:26 UTC

Update Date

2016-11-09 01:19:18 UTC

Accession Number

CHEM031602

Identification

Common Name

Carnocin U I49

Class

Small Molecule

Description

Carnocin U I49 is found in fishes. Carnocin U I49 is produced by Carnobacterium piscicola UI49 isolated from fish.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(((e)-[4-(Octyloxy)phenyl]methylidene)amino)benzonitrile	HMDB
P-Octyloxybenzylidene P-cyanoaniline	HMDB
P-Octyloxybenzylidene-P-cyanoaniline	HMDB

Chemical Formula

C₂₂H₂₆N₂O

Average Molecular Mass

334.455 g/mol

Monoisotopic Mass

334.205 g/mol

CAS Registry Number

142540-01-0

IUPAC Name

4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

Traditional Name

4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

SMILES

CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1

InChI Identifier

InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+

InChI Key

OUUJTVZTPFJGMR-HKOYGPOVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Benzonitrile
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Shiff base
Aldimine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Imine
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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	0.0011 g/L	ALOGPS
logP	6.32	ALOGPS
logP	6.65	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.85 m³·mol⁻¹	ChemAxon
Polarizability	41.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9260000000-3a16c30479e77677f19c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0229000000-c54a0be2aa645e966e77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3393000000-a60adf9c211dcd77e92c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9310000000-0829e87a9cf45818eae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0149000000-0b09722b286e9238cce2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-0294000000-9ee41dfd50718087e92d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-1940000000-9acd87d59f53e245dd20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-a366a1928da447301b33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3189000000-2cf9a8ddcee3e6e74d93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8970000000-ac7b1d20695e94bbb4bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0089-0059000000-bf44aacd6cf9b769ffb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0039000000-f15d9c42fcf99264afe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-0950000000-acf5fd661977eaea84d1	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

HMDB0038223

FooDB ID

FDB017466

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

125743

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Carnocin U I49 (CHEM031602)

Structure for CHEM031602: Carnocin U I49