Brightway Flows 1.0
GitHub

Ferrate(2-), [[n,n'-1,2-ethanediylbis[n-[(carboxy-ko)methyl]glycinato-kn,ko]](4-)]hydroxy-, Ammonium (1:2), (pb-7-11'-121'3'3)

fo-c1fc96fabd9af414

Identity

Type
Chemical salt
CAS
68413-60-5
EC
270-232-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Ferrate(2-), [[n,n'-1,2-ethanediylbis[n-[(carboxy-ko)methyl]glycinato-kn,ko]](4-)]hydroxy-, Ammonium (1:2), (pb-7-11'-121'3'3)

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AIQSLKRBXVNXIQ-UHFFFAOYSA-K
InChI2D string chemrof:inchi2d_string InChI=1S/C10H16N2O8.Fe.2H3N.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;2*1H3;1H2/q;+3;;;/p-3
IUPAC name chemrof:IUPAC_name diammonium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide, diammonium;ferric;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydroxide, diazanium;2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate;iron(3+);hydroxide, diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide
Molecular formula chemrof:molecular_formula C10H21FeN4O9
Molecular mass chemrof:molecular_mass 397.142
Monoisotopic mass chemrof:monoisotopic_mass 397.065791
SMILES string chemrof:smiles_string C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]

Known URLs

5

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=68413-60-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.063.828 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3071517 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/139594169 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81999181 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
13c55210-8853-427c-8cf0-3c68249f0983 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b1c36198-1410-496b-9a22-602374f48d53 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
823a1cff-f5d8-4e05-8185-eeb541a44f72 Environmental → Air → Indoor EF 3.1 kg 2
082ede83-979d-4cb6-81ba-381ab827f2e2 Environmental → Air → Long-term EF 3.1 kg 0
9acd1864-8f91-40d5-9838-097320253b1b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9dac584f-64b1-4074-bb8d-0f1b8f7b34ac Environmental → Air → Unknown EF 3.1 kg 2
b6cd96e7-658b-4447-a2bb-fcae9449bd99 Environmental → Ground → Agricultural EF 3.1 kg 2
286d9f0a-5932-4112-90b0-2ac68a218fe6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c7027353-8369-4bff-afcc-b8ddf5a0b218 Environmental → Ground → Unknown EF 3.1 kg 2
8b534445-cfb2-40ad-b30d-e1110a13154c Environmental → Water → Long-term EF 3.1 kg 0
5faf7405-fc7e-4d49-819e-8f812afee555 Environmental → Water → Ocean EF 3.1 kg 2
45fe0092-ade8-43cb-bf47-f33abddff2e7 Environmental → Water → Surface water EF 3.1 kg 2
5155a01e-3f14-4a91-895b-05f403104164 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-c1fc96fabd9af414",
  "prefLabel": [
    {
      "@value": "Ferrate(2-), [[n,n'-1,2-ethanediylbis[n-[(carboxy-ko)methyl]glycinato-kn,ko]](4-)]hydroxy-, Ammonium (1:2), (pb-7-11'-121'3'3)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Ferrate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N′,O,O′,ON,ON′]hydroxy-, diammonium, (PB-7-11′-121′3′3)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:68413-60-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68413-60-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ferrate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]hydroxy-, ammonium (1:2), (PB-7-11′-121′3′3)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:68413-60-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68413-60-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ferrate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]hydroxy-, diammonium, (PB-7-11′-121′3′3)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:68413-60-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68413-60-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H21FeN4O9"
      ],
      "attested_by": {
        "C10H21FeN4O9": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:139594169"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AIQSLKRBXVNXIQ-UHFFFAOYSA-K"
      ],
      "attested_by": {
        "AIQSLKRBXVNXIQ-UHFFFAOYSA-K": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:139594169"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
      ],
      "attested_by": {
        "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:139594169"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C10H16N2O8.Fe.2H3N.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;2*1H3;1H2/q;+3;;;/p-3"
      ],
      "attested_by": {
        "InChI=1S/C10H16N2O8.Fe.2H3N.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;2*1H3;1H2/q;+3;;;/p-3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:139594169"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "diammonium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide",
        "diammonium;ferric;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydroxide",
        "diazanium;2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate;iron(3+);hydroxide",
        "diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide"
      ],
      "attested_by": {
        "diammonium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide": [
          "enrich_references.pubchem_semantic"
        ],
        "diammonium;ferric;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydroxide": [
          "enrich_references.pubchem_semantic"
        ],
        "diazanium;2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate;iron(3+);hydroxide": [
          "enrich_references.pubchem_semantic"
        ],
        "diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:139594169"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        397.142
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        }
      ],
      "attested_by": {
        "397.142": [
          "rdkit_post_consensus",
          "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": [
        397.065791
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[OH-].[Fe+3]"
          ]
        }
      ],
      "attested_by": {
        "397.065791": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.063.828",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:139594169;CAS:68413-60-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68413-60-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68413-60-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "68413-60-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3071517",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:139594169;CAS:68413-60-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68413-60-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/139594169",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:139594169;CAS:68413-60-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68413-60-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81999181",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:139594169;CAS:68413-60-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68413-60-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "082ede83-979d-4cb6-81ba-381ab827f2e2",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "68413-60-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68413-60-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68413-60-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "270-232-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=270-232-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close