ContaminantDB: 2-Aminoanthracene

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:49:43 UTC

Update Date

2016-11-09 01:15:30 UTC

Accession Number

CHEM016962

Identification

Common Name

2-Aminoanthracene

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Aminoanthracene	ChEBI
2-Anthracenamine	ChEBI
2-Anthracylamine	ChEBI
2-Anthramine	ChEBI
2-Anthrylamine	ChEBI
beta-Aminoanthracene	ChEBI
b-Aminoanthracene	Generator
Β-aminoanthracene	Generator

Chemical Formula

C₁₄H₁₁N

Average Molecular Mass

193.249 g/mol

Monoisotopic Mass

193.089 g/mol

CAS Registry Number

613-13-8

IUPAC Name

anthracen-2-amine

Traditional Name

2-aminoanthracene

SMILES

NC1=CC2=CC3=CC=CC=C3C=C2C=C1

InChI Identifier

InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

InChI Key

YCSBALJAGZKWFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

anthracenamine (CHEBI:34260 )

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	0.0084 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.66 m³·mol⁻¹	ChemAxon
Polarizability	22.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0006-0900000000-8410163544429a522bcf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-00ou-0900000000-2a8ced46b816a0e85c9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-004l-0900000000-1444146d0f61d777ad60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-016r-0900000000-d056d70e6ee93f41cf3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0900000000-2b2801017b3e3b72b3f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-b83260af249d40e2e07f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-00or-0900000000-c9023198193ff6aa9340	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00or-0900000000-e27bcdedbb9a1efcf7ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00or-0900000000-fc69e4d75fd21c7cdae2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-0900000000-0ba5044ac0064fd59559	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-0900000000-4d8d8daf1063a33719e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-002f-0900000000-bae841db4ec7e2dbc642	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-0006-0900000000-61e0f949c8a8949dd5d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0900000000-090654f04ce55acd5756	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-002f-0900000000-b98f305af9435ccf1670	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-d82340ac9f567f25f3cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-44855a336aff21ba31e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-f6c808e91264fbe13e8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-682d6dbeac63d96ab044	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-682d6dbeac63d96ab044	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-70df35fa6163e9e4a572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-92ab0c946a713dcb2ef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-92ab0c946a713dcb2ef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-0900000000-684537b5a18e42b7b6a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-915f4b01f18808556cd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-915f4b01f18808556cd5	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

HMDB0245007

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Aminoanthracene (CHEM016962)

Structure for CHEM016962: 2-Aminoanthracene