AromaDb: A Database of Plant's Aroma Molecules

Indole Details

: IUPAC Name
1H-indole
:Chemical Class
Alcohol
:CAS Registry Number
120-72-9
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID798
Molecular Weight (mg/mol)117.148
Molecular FormulaC8H7N
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name1H-indole
Canonical SMILESc2ccc1[nH]ccc1c2
PUBCHEM IUPAC INCHIKEYSIKJAQJRHWYJAI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.284

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA15.8
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.123
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.391662 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesTDO2,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 PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 120-72-9 AHR Homo sapiens indole binds to and results in increased activity of AHR protein affects^binding|increases^activity 28186253
2 120-72-9 AHR Homo sapiens indole binds to and results in increased activity of AHR protein affects^binding|increases^activity 28186253
3 120-72-9 AHR Homo sapiens indole binds to and results in increased activity of AHR protein affects^binding|increases^activity 28186253
4 120-72-9 AHR Homo sapiens indole results in increased activity of [AHR protein binds to ARNT protein] affects^binding|increases^activity 9407059
5 120-72-9 AHR Homo sapiens indole results in increased activity of [AHR protein binds to ARNT protein] affects^binding|increases^activity 9407059
6 120-72-9 AHR Homo sapiens indole results in increased activity of [AHR protein binds to ARNT protein] affects^binding|increases^activity 9407059
7 120-72-9 AHR1A Danio rerio indole binds to and results in increased activity of AHR1A protein affects^binding|increases^activity 28186253
8 120-72-9 AHR1A Danio rerio indole binds to and results in increased activity of AHR1A protein affects^binding|increases^activity 28186253
9 120-72-9 AHR1A Danio rerio indole binds to and results in increased activity of AHR1A protein affects^binding|increases^activity 28186253
10 120-72-9 AHR1B Danio rerio indole binds to and results in increased activity of AHR1B protein affects^binding|increases^activity 28186253
11 120-72-9 AHR1B Danio rerio indole binds to and results in increased activity of AHR1B protein affects^binding|increases^activity 28186253
12 120-72-9 AHR1B Danio rerio indole binds to and results in increased activity of AHR1B protein affects^binding|increases^activity 28186253
13 120-72-9 AHR2 Danio rerio indole binds to and results in increased activity of AHR2 protein affects^binding|increases^activity 28186253
14 120-72-9 AHR2 Danio rerio indole binds to and results in increased activity of AHR2 protein affects^binding|increases^activity 28186253
15 120-72-9 AHR2 Danio rerio indole binds to and results in increased activity of AHR2 protein affects^binding|increases^activity 28186253
16 120-72-9 CAT Bos taurus indole results in decreased activity of CAT protein decreases^activity 16079130
17 120-72-9 CAT Bos taurus indole results in decreased activity of CAT protein decreases^activity 16079130
18 120-72-9 CAT Bos taurus indole results in decreased activity of CAT protein decreases^activity 16079130
19 120-72-9 CYP1A Danio rerio indole results in increased expression of CYP1A mRNA increases^expression 28186253
20 120-72-9 CYP1A Danio rerio indole results in increased expression of CYP1A mRNA increases^expression 28186253
21 120-72-9 CYP1A Danio rerio indole results in increased expression of CYP1A mRNA increases^expression 28186253
22 120-72-9 EPO Rattus norvegicus indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA] decreases^reaction|increases^expression 21863063
23 120-72-9 EPO Rattus norvegicus indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA] decreases^reaction|increases^expression 21863063
24 120-72-9 EPO Rattus norvegicus indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA] decreases^reaction|increases^expression 21863063
25 120-72-9 EPO Rattus norvegicus indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein] decreases^reaction|increases^expression 21863063
26 120-72-9 EPO Rattus norvegicus indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein] decreases^reaction|increases^expression 21863063
27 120-72-9 EPO Rattus norvegicus indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein] decreases^reaction|increases^expression 21863063
28 120-72-9 MC1R Homo sapiens indole analog binds to MC1R protein affects^binding 11909711
29 120-72-9 MC1R Homo sapiens indole analog binds to MC1R protein affects^binding 11909711
30 120-72-9 MC1R Homo sapiens indole analog binds to MC1R protein affects^binding 11909711
31 120-72-9 MC3R Homo sapiens indole analog binds to MC3R protein affects^binding 11909711
32 120-72-9 MC3R Homo sapiens indole analog binds to MC3R protein affects^binding 11909711
33 120-72-9 MC3R Homo sapiens indole analog binds to MC3R protein affects^binding 11909711
34 120-72-9 MC4R Homo sapiens indole analog binds to MC4R protein affects^binding 11909711
35 120-72-9 MC4R Homo sapiens indole analog binds to MC4R protein affects^binding 11909711
36 120-72-9 MC4R Homo sapiens indole analog binds to MC4R protein affects^binding 11909711
37 120-72-9 MC5R Homo sapiens indole analog binds to MC5R protein affects^binding 11909711
38 120-72-9 MC5R Homo sapiens indole analog binds to MC5R protein affects^binding 11909711
39 120-72-9 MC5R Homo sapiens indole analog binds to MC5R protein affects^binding 11909711
40 120-72-9 PTGES indole analog results in decreased activity of PTGES protein decreases^activity 21323313
41 120-72-9 PTGES indole analog results in decreased activity of PTGES protein decreases^activity 21323313
42 120-72-9 PTGES indole analog results in decreased activity of PTGES protein decreases^activity 21323313
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 120-72-9 Indole

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Rajanigandha Polianthes tuberosa essential oil
2 Jasmin Jasminum sambac essential oil
3 Gurmari Gymnema sylvestre essential oil

Compound Image


2D Structure

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