Yellow AB (CED0000591)

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:58 UTC

Update Date

2026-08-19 14:24:05 UTC

Accession Number

CHEM016016

Identification

Common Name

Yellow AB

Class

Small Molecule

Description

Yellow AB is an organic compound with the formula C16H13N3 and an average molecular weight of 247.30 g/mol. Yellow AB belongs to the naphthalenes, a class of benzenoids within the organic compounds. This substance is utilized as an industrial dye. It has been identified in four recorded sources, including household cleaning and consumer products such as perfumes within detergents and soaps and bleaching agents. Additionally, it is found in food, food processing, and cookware, specifically regarding food preservation and the processing of meats.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Phenyldiazenyl)-2-naphthalenamine	Kegg

Chemical Formula

C₁₆H₁₃N₃

Average Molecular Mass

247.301 g/mol

Monoisotopic Mass

247.111 g/mol

CAS Registry Number

85-84-7

IUPAC Name

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

Traditional Name

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

SMILES

NC1=C(\N=N\C2=CC=CC=C2)C2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2/b19-18+

InChI Key

KLCDQSGLLRINHY-VHEBQXMUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Monocyclic benzene moiety
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

azobenzenes (CHEBI:82554 )

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	0.0036 g/L	ALOGPS
logP	4.8	ALOGPS
logP	4.54	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	17.52	ChemAxon
pKa (Strongest Basic)	0.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.53 m³·mol⁻¹	ChemAxon
Polarizability	27.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1490000000-6ff0f76e57d6edc350c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-4980000000-e232282b95991c2802a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2900000000-e51ccc2b437c5e21b1bf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-2290000000-2f3b31434f11ead53f20	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052e-5690000000-0b7ed4dee8870f17e37e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9700000000-f74ef07eb3487d3e87ef	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
850.0	Log mg/kg	[480:1500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
545	Food Preservation	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
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
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	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	Sentrin-specific protease 2	Q9HC62	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	3.58106
Click to view 3D structure	Sentrin-specific protease 3	Q9H4L4	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	111.714
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	0.700643
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	1111.3
Click to view 3D structure	Replicase polyprotein 1ab	K9N7C7	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)	Predicted (SEA)	16.1926
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	165.196
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	134.29
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	1365.4
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	850.503
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	350.866
Click to view 3D structure	Sentrin-specific protease 1	Q9P0U3	Humans	Predicted (SEA)	35.9663
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	951.785
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	933.179
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	335.686
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	275.508
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3791.1
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	271.849
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	1036.41
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	1185.8
Click to view 3D structure	Peptidoglycan-N-acetylglucosamine deacetylase BC_1974	Q81EJ6	Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)	Predicted (SEA)	78.1606
Click to view 3D structure	Transitional endoplasmic reticulum ATPase	Q01853	Mus musculus	Predicted (SEA)	5.44945
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1524.6
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1871.65