Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-19 01:30:33 UTC |
---|
Update Date | 2016-11-09 01:09:15 UTC |
---|
Accession Number | CHEM003958 |
---|
Identification |
---|
Common Name | 2-Acetylaminofluorene |
---|
Class | Small Molecule |
---|
Description | The parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. |
---|
Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
2-(Acetylamino)fluorene | ChEBI | 2-AAF | ChEBI | 2-Acetaminofluorene | ChEBI | 2-Acetoaminofluorene | ChEBI | 2-ACETYLAMINOFLUORENE-3-yl | ChEBI | 2-FAA | ChEBI | N-2-Fluorenylacetamide | ChEBI | N-Acetyl-2-aminofluorene | ChEBI | N-Fluoren-2-ylacetamide | ChEBI | 2 Fluorenylacetamide | HMDB | N Acetyl 2 aminofluorene | HMDB | 2-Fluorenylacetamide | HMDB | AAF, aminofluorene | HMDB | Aminofluorene aaf | HMDB | 2 Acetylaminofluorene | HMDB | Fluoren 2 ylacetamide | HMDB | N 2 Fluorenylacetamide | HMDB | 2 Acetamidofluorene | HMDB | Acetylaminofluorene | HMDB | Fluoren-2-ylacetamide | HMDB | 2-Acetylaminofluorene | ChEBI |
|
---|
Chemical Formula | C15H13NO |
---|
Average Molecular Mass | 223.270 g/mol |
---|
Monoisotopic Mass | 223.100 g/mol |
---|
CAS Registry Number | 53-96-3 |
---|
IUPAC Name | N-(9H-fluoren-2-yl)ethanimidic acid |
---|
Traditional Name | acetylaminofluorene |
---|
SMILES | CC(O)=NC1=CC=C2C(CC3=CC=CC=C23)=C1 |
---|
InChI Identifier | InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) |
---|
InChI Key | CZIHNRWJTSTCEX-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Fluorenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Fluorenes |
---|
Alternative Parents | |
---|
Substituents | - Fluorene
- N-acetylarylamine
- N-arylamide
- Acetamide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | |
---|
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 | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | splash10-003r-1900000000-69b11f4ab943eb3e6c0f | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) | Not Available |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) | Not Available |
---|
LC-MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0ce9-0920000000-7cf06df2ce8e1945052d | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00e9-0690000000-4ba7baa6dc82537dd287 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0920000000-628017150c07ad09f059 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-0900000000-5ec35f7af47e1736bc50 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0190000000-d4ef18fc5ac2a596294a | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0089-2950000000-7cab991e12aa75eccac9 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9800000000-92b024d4fe08437a9bef | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0190000000-4606d83bb38f72017256 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0920000000-5f1ad94baaaed98b2146 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0690000000-05023ee733afdc171712 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0930000000-44451e6d5ab17e2ac950 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0390000000-8b6b08c00e00e31d5cd6 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0910000000-c8c7475ad6b2f714fa2a | View in MoNA |
---|
|
---|
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 | HMDB0244967 |
---|
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 | 2-Acetylaminofluorene |
---|
Chemspider ID | 5686 |
---|
ChEBI ID | 17356 |
---|
PubChem Compound ID | 5897 |
---|
Kegg Compound ID | C02778 |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|