ContaminantDB: C.I. Solvent Yellow 14

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:47 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004311

Identification

Common Name

C.I. Solvent Yellow 14

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Phenylazo)-2-naphthalenol	ChEBI
1-Phenylazo-2-naphthol	ChEBI
1-Phenylazo-beta-naphthol	ChEBI
Benzeneazo-beta-naphthol	ChEBI
C.I. solvent yellow 14	ChEBI
Fast oil orange	ChEBI
Fast orange	ChEBI
Grasal orange	ChEBI
Soudan I	ChEBI
Spirit orange	ChEBI
1-Phenylazo-b-naphthol	Generator
1-Phenylazo-β-naphthol	Generator
Benzeneazo-b-naphthol	Generator
Benzeneazo-β-naphthol	Generator

Chemical Formula

C₁₆H₁₂N₂O

Average Molecular Mass

248.285 g/mol

Monoisotopic Mass

248.095 g/mol

CAS Registry Number

842-07-9

IUPAC Name

1-[(E)-2-phenyldiazen-1-yl]naphthalen-2-ol

Traditional Name

sudan 1

SMILES

OC1=C(\N=N\C2=CC=CC=C2)C2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+

InChI Key

MRQIXHXHHPWVIL-ISLYRVAYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

azo compound (CHEBI:30958 )

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	0.0053 g/L	ALOGPS
logP	4.88	ALOGPS
logP	5.07	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-0.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.81 m³·mol⁻¹	ChemAxon
Polarizability	27.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0002-1290000000-c5ec628553da79bd8cc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kaj-2940000000-5d0d2ed07838efe5b5e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-7900000000-178031094dd7228f2764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2290000000-52950dc2bfe09f5ba170	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052e-5890000000-864b080a90344451d670	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-5968b7c957f8e2acf70b	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

Sudan I

Chemspider ID

Not Available

ChEBI ID

30958

PubChem Compound ID

Not Available

Kegg Compound ID

C19525

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

C.I. Solvent Yellow 14 (CHEM004311)

Structure for CHEM004311: C.I. Solvent Yellow 14