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Compound Summary

General Compound Information

indole

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Description

1H-indole is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.

Synonyms

indole; 1H-Indole; 120-72-9; 2,3-Benzopyrrole; Indol;

1-Benzazole;Ketole;1-Azaindene;Benzopyrrole;2,3-Benzopyrole;Caswell No. 498B;Indol [German];Indole (natural);1-Benzo(b)pyrrole;FEMA No. 2593;1H-Benzo[b]pyrrole;CCRIS 4421;HSDB 599;EPA Pesticide Chemical Code 025000;Benzo[b]pyrrole;AI3-01540;MFCD00005607;CHEMBL15844;DTXSID0020737;CHEBI:16881;8724FJW4M5;NSC-1964;Indole 100 microg/mL in Acetonitrile;NCGC00167539-01;82451-55-6;IND;DTXCID40737;CAS-120-72-9;NSC 1964;EINECS 204-420-7;benzazole;mono-indole;UNII-8724FJW4M5;1-H-indole;Indole, 7;INDOLUM;Indole (8CI);Indole (white flake);Indole, 98%;1H-Indole (9CI);INDOLUM [HPUS];INDOLE [FHFI];INDOLE [HSDB];INDOLE [FCC];INDOLE [USP-RS];INDOLE [MI];Indole, >=99%;SCHEMBL698;bmse000097;Indole, analytical standard;Indole, >=99%, FG;WLN: T56 BMJ;BIDD:GT0304;SCHEMBL940818;INDOLE BENZO-PYRROLE;SCHEMBL1921769;SCHEMBL9559244;AMY3411;NSC1964;185l;BCP27232;STR01201;Tox21_112536;Tox21_201677;Tox21_302937;BBL011739;BDBM50094702;s6358;STL163380;ZINC14516984;AKOS000119629;Tox21_112536_1;AT36838;CG-0501;CS-W001132;DB04532;HY-W001132;Indole, puriss., >=98.5% (GC);NCGC00167539-02;NCGC00167539-03;NCGC00256348-01;NCGC00259226-01;BP-10563;DS-011308;FT-0627211;I0021;EN300-18285;C00463;I-0800;I-0810;Q319541;SR-01000944736;SR-01000944736-1;Z57833933;F2190-0647;

FlavorDB ID

3043

PUBCHEM ID

Molecular Weight

117.15 Molecular Formula

C8H7N

Openeye Can Smiles

C1=CC=C2C(=C1)C=CN2

IUPAC Inchikey

SIKJAQJRHWYJAI-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	Faecal, mothball-like	9.390e-2 µmol/L		details
smell	Faecal, mothball-like	3.414e-1 µmol/L		details
smell		9.390e-2 µmol/L	blanched prawn fried prawn	details
smell	fecal, mothball-like	9.390e-2 µmol/L	green tea	details
smell	septic		water	details
smell	septic	2.563e+0 µmol/L	water	details

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Food Additive Safety (OFAS)
INDOLE is used for FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.

EFSA's chemical Hazards Database : OpenFoodTox
This compound is found in OpenFoodTox with the name: Indole

Reference point : Defined point on an experimental dose–response relationship for the critical effect. This term is synonymous to Point of departure (USA). Reference points include the lowest or no observed adverse effect level (LOAEL/NOAEL) or benchmark dose lower confidence limit (BDML), used to derive a reference value or Margin of Exposure in human and animal health risk assessment. In the ecological area, these include lethal dose (LD50), effect concentration (EC5/ECx), no (adverse) effect concentration/dose (NOEC/NOAEC/NOAED), no (adverse) effect level (NEL/NOAEL), hazard concentration (HC5/HCx) derived from a Species Sensitivity Distributions (SSD) for the ecosystem (EFSA Scientific Committee,2018). Citation: DOI 10.5281/zenodo.4740174

Reference point information of this compound is not available!

Reference Value

Reference Value : The estimated maximum dose (on a body mass basis) or the concentration of an agent to which an individual may be exposed over a specified period without appreciable risk. Reference values are established by applying an uncertainty factor to the reference point. Examples of reference values in human health include acceptable daily intake (ADI) for food and feed additives, and pesticides, tolerable upper intake levels (UL) for vitamins and minerals, and tolerable daily intake (TDI) for contaminants and food contact materials. For acute effects and operators, the acute reference dose (ARfD) and the acceptable operator exposure level (AOEL). In animal health and the ecological area, these include safe feed concentrations and the Predicted no effect concentration (PNEC) respectively (EFSA Scientific Committee, 2018). Citation: DOI 10.5281/zenodo.4740174

OUTPUT ID	ASSESSMENT	QUALIFIER	VALUE	UNIT	POPULATION
2307	TTC Cramer Class I	=	30	µg/kg bw/day	Consumers
2441	TTC Cramer Class I	=	30	µg/kg bw/day	Consumers
2600	TTC Cramer Class I	=	30	µg/kg bw/day	Consumers
3044	TTC Cramer Class I	=	30	µg/kg bw/day	Consumers
2769	MSI/FC	=	1	mg/kg	Pigs
2769	MSI/FC	=	1	mg/kg	Poultry
2769	MSI/FC	=	1.5	mg/kg	Animal not used for food production - unspecified
2769	MSI/FC	=	1.5	mg/kg	Cattle
2769	MSI/FC	=	1.5	mg/kg	Salmons

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA AFC	2009	2307	Negative
EFSA CEF	2014	2441	Not determined
EFSA CEF	2015	2600	Negative
EFSA CEF	2018	3044	Not determined
EFSA FEEDAP	2016	2769	Not determined

EFSA Outputs

Output ID	Title	DOI	Published
2307	Flavouring Group Evaluation 77 (FGE77): Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting) structurally related to Pyridine, Pyrrole, Indole and Quinoline Derivatives evaluated by EFSA in FGE.24Rev1 (2008). Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food	doi:10.2903/j.efsa.2009.936	28Jan2009
2441	Scientific Opinion on Flavouring Group Evaluation 77, Revision 1 (FGE.77Rev1): Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting) structurally related to Pyridine, Pyrrole, Indole and Quinoline Derivatives evaluated by EFSA in FGE.24Rev2 (2013)	doi:10.2903/j.efsa.2014.3586	19Feb2014
2600	Scientific Opinion on Flavouring Group Evaluation 77, Revision 2 (FGE.77Rev2): Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting) structurally related to Pyridine, Pyrrole, Indole and Quinoline Derivatives evaluated by EFSA in FGE.24Rev2 (2013)	doi:10.2903/j.efsa.2015.3997	20Jan2015
2769	Safety and efficacy of pyridine and pyrrole derivatives belonging to chemical group 28 when used as flavourings for all animal species	doi:10.2903/j.efsa.2016.4390	11Feb2016
3044	Scientific opinion on flavouring group evaluation 77, revision 3 (FGE.77Rev3): consideration of pyridine, pyrrole and quinoline derivatives evaluated by JECFA (63rd meeting) structurally related to pyridine, pyrrole, indole and quinoline derivatives evaluated by EFSA in FGE.24Rev2	doi:10.2903/j.efsa.2018.5226	25Apr2018

Receptors

Receptor information of this compound is not available!

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive
Experimental LCMS	view	LCMS_Positive	positive
Experimental LCMS	view	LCMS_Negative	negative

Content

Compound Summary

indole

Description

1H-indole is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.

Synonyms

indole; 1H-Indole; 120-72-9; 2,3-Benzopyrrole; Indol;

FlavorDB ID

3043

PUBCHEM ID

798

Molecular Weight

117.15

Molecular Formula

C8H7N

Openeye Can Smiles

C1=CC=C2C(=C1)C=CN2

IUPAC Inchikey

SIKJAQJRHWYJAI-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

indole

Description

1H-indole is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.

Synonyms

indole; 1H-Indole; 120-72-9; 2,3-Benzopyrrole; Indol;

FlavorDB ID

3043

PUBCHEM ID

798

Molecular Weight

117.15

Molecular Formula

C8H7N

Openeye Can Smiles

C1=CC=C2C(=C1)C=CN2

IUPAC Inchikey

SIKJAQJRHWYJAI-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

Reference Details

Reference Details

Reference Details

Reference Details

Reference Details

OpenFoodTox: component Indole

GC-MS Spectrum

GC-MS Spectrum

GC-MS Spectrum