Indole Details

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Physical and Chemical properties

PUBCHEM ID	798
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	117.148
Molecular Formula	C8H7N
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
IUPAC Name	1H-indole
Canonical SMILES	c2ccc1[nH]ccc1c2
PUBCHEM IUPAC INCHIKEY	SIKJAQJRHWYJAI-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-2.284

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	15.8
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	2.123
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	0.391662 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes	TDO2,IDO1,MAOA,INMT,CCBL1,ADA,DDC,CYP1A1,ALDH9A1,ALDH7A1,ALDH1A3,ALDH2,ALDH1B1,ALDH3A2,TYR,CYP1A2,CDK2,ESR1,HTR3A,SP1,CYP1B1,WARS,WARS2,PPARG,PYGL

Ecological Information

Aerobic Biodegradability Prediction

Non-Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
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				120-72-9	Indole

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Rajanigandha		Polianthes tuberosa essential oil
2	Jasmin		Jasminum sambac essential oil
3	Gurmari		Gymnema sylvestre