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2,2-dichloropropane

fo-8d003c61a125c116

Identity

Type
Neutral molecule
CAS
594-20-7
EC
209-832-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,2-dichloropropane

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZEOVXNVKXIPWMS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3
IUPAC name chemrof:IUPAC_name 2,2-dichloropropane
Molecular formula chemrof:molecular_formula C3H6Cl2
Molecular mass chemrof:molecular_mass 112.987
Monoisotopic mass chemrof:monoisotopic_mass 111.984656
SMILES string chemrof:smiles_string CC(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=594-20-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.940 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7030060 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL349587 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/C5V432N6XB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.646C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11660 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q25384673 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7a2a8ba7-75bc-4cca-b0fd-1742b4b468e4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2f2e4eac-8920-4c47-bb11-5bb26e40b87c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0004a1a4-2011-4e15-8e9f-b732a2103158 Environmental → Air → Indoor EF 3.1 kg 2
f227282b-0a9d-4aab-9c3e-09424828bd51 Environmental → Air → Long-term EF 3.1 kg 0
39d57bb2-daba-43d0-a2a6-0b55c26bec04 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a0e659f5-f458-48b6-bea7-90934c18a838 Environmental → Air → Unknown EF 3.1 kg 2
428f043f-5e3d-4132-95d4-92c1fec4dbde Environmental → Ground → Agricultural EF 3.1 kg 2
c6ab6e92-8024-4342-82f8-3d82d9af9836 Environmental → Ground → Non-agricultural EF 3.1 kg 2
66bcaa42-c527-4b80-9c00-940a257092a0 Environmental → Ground → Unknown EF 3.1 kg 2
5a6628dc-1c30-4a6c-9a61-ea8672ba0190 Environmental → Water → Long-term EF 3.1 kg 0
45a4247d-f9bb-4dad-8122-2ea253105f26 Environmental → Water → Ocean EF 3.1 kg 2
7bc7db2f-934a-47f0-bc55-35a0afa856b4 Environmental → Water → Surface water EF 3.1 kg 2
c37247f1-2b65-4744-94c0-9c1a065ccba0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-8d003c61a125c116",
  "prefLabel": [
    {
      "@value": "2,2-dichloropropane",
      "@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": "Dichlorodimethylmethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:594-20-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=594-20-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethyldichloromethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=594-20-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propane, 2,2-dichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "R 270aa",
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      "provenance": {
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      }
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  ],
  "properties": {
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      "@value": [
        "C3H6Cl2"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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        },
        {
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
        "112.987": [
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        ]
      },
      "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:wasAttributedTo": "consensus-flow-list",
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        },
        {
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          "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=J3.646C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[594-20-7]"
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    },
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[594-20-7]"
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    },
    {
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    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[594-20-7]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0004a1a4-2011-4e15-8e9f-b732a2103158",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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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": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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