2-Aminoacetophenone Details

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Physical and Chemical properties

PUBCHEM ID	11952
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	135.163
Molecular Formula	C8H9NO
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
IUPAC Name	2-amino-1-phenylethanone
Canonical SMILES	NCC(=O)c1ccccc1
PUBCHEM IUPAC INCHIKEY	HEQOJEGTZCTHCF-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-2.226

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	43.1
BBB Level	3
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	0.608
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Non-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	0.275243 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	None
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				613-89-8	2-Aminoacetophenone

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Vetiver, Khus	Gulabi	Vetiveria zizanoides gulabi essential oil
2	Vetiver, Khus	Kesari	Vetiveria zizanoides Kesari essential oil
3	Vetiver, Khus	KS-1	Vetiveria zizanoides KS-1essential oil