Consensus flow list

Identity

Type
Chemical salt
CAS
102601-34-3
EC
700-631-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GGPORGHJKBOGDV-UHFFFAOYSA-M, SPWKBIUYKDBPGP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1
IUPAC name chemrof:IUPAC_name Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
Molecular formula chemrof:molecular_formula C9H18NNaO4S, C9H19NNaO4S
SMILES string chemrof:smiles_string O=S(=O)([O-])CC(O)CNC1CCCCC1.[Na+]

Known URLs

2

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=102601-34-3 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16219093 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
90c9c182-91fe-404c-a0f9-8caac80cb968 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e115b2a0-c952-4e7c-a518-a5ab0459a33a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e4357a67-2e35-4fb4-98ee-f1e29f2299a2 Environmental → Air → Indoor EF 3.1 kg 2
9bc03111-de34-492c-939b-dbee3db728a6 Environmental → Air → Long-term EF 3.1 kg 0
c2c71bc0-32a9-4573-8429-1a77c3afb4cb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4addb13c-1440-474d-96f4-5e0c58c131b1 Environmental → Air → Unknown EF 3.1 kg 2
c8bb7b94-abb4-4f51-939a-534008bb5845 Environmental → Ground → Agricultural EF 3.1 kg 2
fa655833-c979-4bca-8172-c622a8af06ec Environmental → Ground → Non-agricultural EF 3.1 kg 2
9b11302e-6109-431d-a286-c386a7a8b006 Environmental → Ground → Unknown EF 3.1 kg 2
e71bf560-cc65-413b-8a16-a692d3b4adce Environmental → Water → Long-term EF 3.1 kg 0
4c5c1ae6-03a4-4fc8-b4f5-e3b8e08b53e8 Environmental → Water → Ocean EF 3.1 kg 2
553f4e3b-84aa-4b36-8ad0-c520eace1117 Environmental → Water → Surface water EF 3.1 kg 2
b63059b5-f408-4fd0-b047-2a378113eabf 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-056a00a97920ae9e",
  "prefLabel": [
    {
      "@value": "Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, monosodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=102601-34-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C9H18NNaO4S",
        "C9H19NNaO4S"
      ],
      "attested_by": {
        "C9H19NNaO4S": [
          "enrich_references.pubchem_semantic"
        ],
        "C9H18NNaO4S": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
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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": [
        "InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1"
      ],
      "provenance": [
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          ]
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      ],
      "attested_by": {
        "InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
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      ],
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      },
      "attested_by": {
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      }
    }
  },
  "references": [
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[102601-34-3]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[102601-34-3]"
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  ],
  "created_from": {
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    "seed_uuid": "4addb13c-1440-474d-96f4-5e0c58c131b1",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
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        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
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        "102601-34-3"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=102601-34-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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