{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "chloroatranol",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-6426722",
  "IFRA-067",
  "EU-2017-1410"
 ],
 "name": {
  "value": "3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde",
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:11",
  "quote": "3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde",
  "confidence": "A"
 },
 "cas": {
  "value": "57074-21-2",
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.synonyms.json:8",
  "quote": "57074-21-2",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 6426722,
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C8H7ClO3",
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 186.59,
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "3-chloro-2,6-dihydroxy-4-methylbenzaldehyde",
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC1=CC(=C(C(=C1Cl)O)C=O)O",
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "IOTAGSGSURFFDS-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0062106200000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-6426722",
  "where": "reports/plan-steps/step7/pubchem/cid-6426722.3d.sdf:108",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "Cl",
    "xyz": [
     2.8639,
     -1.4931,
     -0.0022
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     0.0618,
     -2.4627,
     0.0011
    ]
   },
   {
    "i": 3,
    "el": "O",
    "xyz": [
     -1.9619,
     1.8731,
     -0.0012
    ]
   },
   {
    "i": 4,
    "el": "O",
    "xyz": [
     -3.3312,
     -0.2816,
     0.0013
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     1.5549,
     0.8858,
     0.0005
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -0.9654,
     -0.3102,
     -0.0008
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     1.4427,
     -0.5045,
     0.0006
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     0.4069,
     1.6782,
     -0.0001
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     0.1826,
     -1.1025,
     0
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -0.8532,
     1.0802,
     -0.0009
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     2.8845,
     1.5692,
     0.0018
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     -2.2855,
     -0.9319,
     0
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     0.4816,
     2.7631,
     0
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     3.4556,
     1.299,
     0.8961
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     3.4563,
     1.301,
     -0.8927
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     2.783,
     2.6602,
     0.003
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -2.3302,
     -2.0332,
     -0.0001
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     0.9543,
     -2.8499,
     0.0019
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     -2.7724,
     1.353,
     0.0976
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 7,
    "order": 1
   },
   {
    "a": 2,
    "b": 9,
    "order": 1
   },
   {
    "a": 2,
    "b": 18,
    "order": 1
   },
   {
    "a": 3,
    "b": 10,
    "order": 1
   },
   {
    "a": 3,
    "b": 19,
    "order": 1
   },
   {
    "a": 4,
    "b": 12,
    "order": 2
   },
   {
    "a": 5,
    "b": 7,
    "order": 1
   },
   {
    "a": 5,
    "b": 8,
    "order": 2
   },
   {
    "a": 5,
    "b": 11,
    "order": 1
   },
   {
    "a": 6,
    "b": 9,
    "order": 1
   },
   {
    "a": 6,
    "b": 10,
    "order": 2
   },
   {
    "a": 6,
    "b": 12,
    "order": 1
   },
   {
    "a": 7,
    "b": 9,
    "order": 2
   },
   {
    "a": 8,
    "b": 10,
    "order": 1
   },
   {
    "a": 8,
    "b": 13,
    "order": 1
   },
   {
    "a": 11,
    "b": 14,
    "order": 1
   },
   {
    "a": 11,
    "b": 15,
    "order": 1
   },
   {
    "a": 11,
    "b": 16,
    "order": 1
   },
   {
    "a": 12,
    "b": 17,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no descriptor on record: no house wording on a data file, no descriptor source filed"
 },
 "threshold": {
  "value": null,
  "unit": null,
  "medium": null,
  "method": null,
  "evidence": null,
  "source": null,
  "where": null,
  "date": null,
  "confidence": null,
  "note": "no odour-threshold source in the repository"
 },
 "occurrence": [
  {
   "material": "oakmoss-absolute",
   "share": {
    "value": null,
    "evidence": null,
    "source": null,
    "where": null,
    "confidence": null,
    "note": "no share on record"
   },
   "evidence": "documented",
   "source": "EU-2017-1410",
   "where": "docs/sources/EU-2017-1410-hicc-atranol-prohibited.md:17",
   "quote": "The SCCS indicated in its opinion of 26-27 June 2012 that atranol and chloroatranol are natural components of oak tree moss (Evernia prunastri) and treemoss (Evernia furfuracea) extracts regulated in entry 91 and 92, respectively, of Annex III to Regulation (EC) No 1223/2009.",
   "confidence": "A",
   "note": "a natural component of oak moss extract, as the Regulation’s recital states it"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no volatility class on record for chloroatranol (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-oakmoss-extracts",
   "eu-2017-1410"
  ],
  "evidence": "documented",
  "source": "IFRA-067",
  "sources": [
   "EU-2017-1410"
  ],
  "where": "docs/sources/IFRA-067-oakmoss-extracts.md:32",
  "quote": "Further, levels of Atranol and Chloroatranol should each be below 100 ppm in Oakmoss extracts.",
  "confidence": "A",
  "note": "Lane 20: the Regulation records that apply to it (educational summaries as of 2026-09-30; not compliance advice)"
 },
 "media": [],
 "links": {
  "explorer": "/science#mol-explorer"
 },
 "copy": {
  "lede": "Chloroatranol, the chlorinated sibling of atranol, is the other oak moss component behind the restriction of the extracts.",
  "body": [
   "EU law prohibits it in cosmetic products. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": []
}