{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "indole",
 "type": "Molecule",
 "version": 3,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-798",
  "OT-1",
  "OT-3"
 ],
 "notes": "occurrence: empty on purpose. An occurrence entry needs a source and none is filed for indole in jasmine; the page’s link (jasmine absolute) is recorded on materials/jasmine-absolute as the trade’s convention.",
 "name": {
  "value": "indole",
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5050",
  "confidence": "A",
  "quote": "Indole"
 },
 "cas": {
  "value": "120-72-9",
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5056",
  "confidence": "A",
  "quote": "verified: the CAS is among the CID's PubChem synonyms"
 },
 "pubchem_cid": {
  "value": 798,
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5049",
  "confidence": "A"
 },
 "formula": {
  "value": "C8H7N",
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5051",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 117.15,
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5052",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "1H-indole",
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5053",
  "confidence": "A"
 },
 "smiles": {
  "value": "C1=CC=C2C(=C1)C=CN2",
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5054",
  "confidence": "A"
 },
 "inchikey": {
  "value": "SIKJAQJRHWYJAI-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5055",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0000031E00000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-798",
  "where": "data/p2/science/molecules.json:5061",
  "note": "PubChem’s computed 3D conformer: a model, drawn schematically, not an experimental structure (data/p2/science/molecules.json note)",
  "atoms": [
   {
    "i": 1,
    "el": "N",
    "xyz": [
     1.561,
     1.1123,
     -0.0001
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     0.2536,
     0.6808,
     0
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     0.2815,
     -0.7155,
     0
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     1.65,
     -1.1056,
     0.0002
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -0.9394,
     1.4123,
     -0.0001
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -0.9396,
     -1.4182,
     -0.0003
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     2.4121,
     0.0399,
     0
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -2.1383,
     0.6938,
     0.0001
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -2.1409,
     -0.6998,
     0.0001
    ]
   },
   {
    "i": 10,
    "el": "H",
    "xyz": [
     1.8497,
     2.0807,
     -0.0002
    ]
   },
   {
    "i": 11,
    "el": "H",
    "xyz": [
     2.0368,
     -2.1155,
     0.0002
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     -0.9385,
     2.4972,
     -0.0002
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     -0.9561,
     -2.5043,
     -0.0003
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     3.4829,
     0.1869,
     0
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -3.0829,
     1.2317,
     0.0003
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -3.0859,
     -1.2365,
     0.0002
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 2,
    "order": 1
   },
   {
    "a": 1,
    "b": 7,
    "order": 1
   },
   {
    "a": 1,
    "b": 10,
    "order": 1
   },
   {
    "a": 2,
    "b": 3,
    "order": 1
   },
   {
    "a": 2,
    "b": 5,
    "order": 2
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 6,
    "order": 2
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 4,
    "b": 11,
    "order": 1
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 5,
    "b": 12,
    "order": 1
   },
   {
    "a": 6,
    "b": 9,
    "order": 1
   },
   {
    "a": 6,
    "b": 13,
    "order": 1
   },
   {
    "a": 7,
    "b": 14,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 2
   },
   {
    "a": 8,
    "b": 15,
    "order": 1
   },
   {
    "a": 9,
    "b": 16,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "fecal at high concentration",
   "narcotic at trace levels"
  ],
  "evidence": "house interpretation",
  "source": null,
  "where": "radlerboutique.html:9237",
  "confidence": "C",
  "note": "the page’s olfactory editorial, kept as editorial by lane K (claims.csv row 2260); no descriptor source is filed"
 },
 "threshold": {
  "value": 11,
  "unit": "µg/kg",
  "medium": "water",
  "method": "orthonasal odour detection threshold in water, determined by the method of Czerny et al. 2008, Eur Food Res Technol 228:265–273, as the database states",
  "evidence": "measured",
  "source": "OT-1",
  "where": "docs/sources/OT-1-leibniz-lsb-odorant-database.md:47",
  "date": "2008",
  "confidence": "A",
  "note": "in air, 0.00030 ppm (v/v) by the triangle odour bag method (OT-3); an older compiled value, 140 ppb in water (OT-4), states no method. The database’s odour quality is “fecal, mothball-like” (OT-1); the record’s descriptors stay the house’s editorial"
 },
 "occurrence": [],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "data/1b/volatility.json (modeled) has no entry for indole"
 },
 "regulation": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no Regulation record yet"
 },
 "media": [],
 "links": {
  "material": "/material/jasmine-absolute",
  "explorer": "/science#mol-explorer",
  "card": "/materials#naturals",
  "essay": "/materials#origin-jasmine"
 },
 "copy": {
  "lede": "Indole, C8H7N, is the molecule the house names as jasmine’s signature. Its identity is PubChem’s; its place in jasmine absolute is the trade’s convention on this site, with no analysis filed.",
  "body": [
   "The page’s line on indole, fecal at high concentration and narcotic in trace, is the house’s editorial and is kept as such. Its odour threshold in water is 11 micrograms per kilogram, as measured by a food-chemistry institute’s panel."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "fecal at high concentration",
   "descriptor": "fecal"
  },
  {
   "as_used": "narcotic at trace levels",
   "descriptor": "narcotic"
  }
 ]
}