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1,1,2-trichloropropane

fo-aa1419035283b754

Identity

Type
Neutral molecule
CAS
598-77-6
EC
209-951-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
51 across every transformer

Structure

Structure diagram for 1,1,2-trichloropropane

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GRSQYISVQKPZCW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3
IUPAC name chemrof:IUPAC_name 1,1,2-trichloropropane
Molecular formula chemrof:molecular_formula C3H5Cl3
Molecular mass chemrof:molecular_mass 147.432
Monoisotopic mass chemrof:monoisotopic_mass 145.945683
SMILES string chemrof:smiles_string CC(Cl)C(Cl)Cl

Known URLs

8

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=598-77-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.048 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3024362 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183042 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U085TG80D1 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.472D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11733 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27290517 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
172a16a2-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-994f-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-994e-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9950-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-994d-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
4d9a8790-3ddd-11dd-994b-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 0
4d9a8790-3ddd-11dd-9954-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 0
4d9a8790-3ddd-11dd-994c-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 0
4d9a8790-3ddd-11dd-9952-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9955-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 0
4d9a8790-3ddd-11dd-9951-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 0
ec7b9f2cb5c9cfbb1349d44336b3cbd5106b7c03 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
4d9a8790-3ddd-11dd-9953-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (51 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-aa1419035283b754",
  "prefLabel": [
    {
      "@value": "1,1,2-trichloropropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Chloropropylidene Chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=598-77-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "HCC 260DB",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propane, 1,1,2-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  "properties": {
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      "@value": [
        "C3H5Cl3"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    "https://w3id.org/chemrof/smiles_string": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
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        ]
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "provenance": {
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    "https://w3id.org/chemrof/molecular_mass": {
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            "CC(C(Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
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      ],
      "attested_by": {
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.472D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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    },
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      "provenance": {
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    },
    {
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    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "172a16a2-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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    }
  },
  "classifications": {
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=598-77-6"
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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