Consensus flow list

Identity

Type
Chemical salt
CAS
156572-81-5
EC
700-150-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Sodium 2-(dodecanoyloxy)propane-1-sulfonate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NVIZQHFCDBQNPH-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1
IUPAC name chemrof:IUPAC_name Sodium 2-(dodecanoyloxy)propane-1-sulfonate
Molecular formula chemrof:molecular_formula C15H29NaO5S
Molecular mass chemrof:molecular_mass 344.449
Monoisotopic mass chemrof:monoisotopic_mass 344.163339
SMILES string chemrof:smiles_string CCCCCCCCCCCC(=O)OC(C)CS(=O)(=O)[O-].[Na+]

Known URLs

6

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=156572-81-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.778 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701036011 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HR8O7441H1 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/71488934 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27280064 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
58768eb7-2adf-466b-a11b-30a9be57d570 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
a28c2302-b76a-418a-8208-55e2e06720f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
557c5bc3-b87d-4904-8de8-7ea51bbe822a Environmental → Air → Indoor EF 3.1 kg 4
a7563af2-4614-427f-a65a-060cfaf7d108 Environmental → Air → Long-term EF 3.1 kg 0
7611d2ba-40ff-47ac-b2cd-575f0625b5e9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
507d3df1-96bf-4a45-9b05-2b746ffe5334 Environmental → Air → Unknown EF 3.1 kg 4
05288edc-7bfa-45db-8808-5a56eb5a0f6d Environmental → Ground → Agricultural EF 3.1 kg 4
78298d71-b9d6-4ff6-8e09-f9d45f67a42f Environmental → Ground → Non-agricultural EF 3.1 kg 4
d660df40-300d-4c1a-83b6-98eb27e6aa3d Environmental → Ground → Unknown EF 3.1 kg 4
45696cb6-2420-4d1d-bc5b-0d0dd5a24070 Environmental → Water → Long-term EF 3.1 kg 0
1424b032-6337-4ae7-b57f-bfb56020e358 Environmental → Water → Ocean EF 3.1 kg 4
9fa4c574-c1a5-434d-a3f3-37740f30d99f Environmental → Water → Surface water EF 3.1 kg 4
4de1ae98-7629-4073-80e9-4716620e7e5c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-81d07b84e91615b5",
  "prefLabel": [
    {
      "@value": "Sodium 2-(dodecanoyloxy)propane-1-sulfonate",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Dodecanoic acid, 1-methyl-2-sulfoethyl ester, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dodecanoic acid, 1-methyl-2-sulfoethyl ester, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  ],
  "properties": {
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      "@value": [
        "C15H29NaO5S"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
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        },
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC(C)CS(=O)(=O)[O-].[Na+]"
          ]
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      ],
      "attested_by": {
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    },
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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        ]
      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC(C)CS(=O)(=O)[O-].[Na+]"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC(C)CS(=O)(=O)[O-].[Na+]"
          ]
        }
      ],
      "attested_by": {
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        ]
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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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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC(C)CS(=O)(=O)[O-].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "344.163339": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  "created_from": {
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    "seed_uuid": "05288edc-7bfa-45db-8808-5a56eb5a0f6d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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}

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