Ammonium 3-amino-2,5-dichlorobenzoate

Amiben ammonium salt
Benzoic acid, 3-amino-2,5-dichloro-, ammonium salt
Benzoic acid, 3-amino-2,5-dichloro-, ammonium salt (1:1)
Benzoic acid, 3-amino-2,5-dichloro-, monoammonium salt
Chloramben ammonium salt
Chloramben-ammonium

Property	Value
InChI2D key string chemrof:inchi2d_key_string	RSSKZIYCSDAOJD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C7H5Cl2NO2.H3N/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);1H3
IUPAC name chemrof:IUPAC_name	Ammonium 3-amino-2,5-dichlorobenzoate
Molecular formula chemrof:molecular_formula	C7H8Cl2N2O2
Molecular mass chemrof:molecular_mass	223.059
Monoisotopic mass chemrof:monoisotopic_mass	221.996283
SMILES string chemrof:smiles_string	Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]

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=1076-46-6	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.012.785	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID7032686	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/F67I3KM21M	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/14102	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/68113353	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27277702	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
4f1c7280-2ea1-49ef-b43c-c4ee4aeeddef	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
5cc90fd2-a388-4d1c-91c6-423c60cf63a8	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
b59d5591-6fd8-4c7a-a03d-e8267f79ac10	Environmental → Air → Indoor	EF 3.1	kg	2
1118b131-f802-475c-99d1-1f300067e547	Environmental → Air → Long-term	EF 3.1	kg	0
0254c22c-e742-415b-8fca-73b6e05b7f96	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
93a8f06b-f6f2-4bbe-b0a2-086ecf80d2d2	Environmental → Air → Unknown	EF 3.1	kg	2
b6e16637-1bfc-41b5-8785-f6ba74e47cea	Environmental → Ground → Agricultural	EF 3.1	kg	2
c24e7ba6-3979-4a20-bb21-5dd5d1e15b02	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
7ec1e583-3929-4a6b-b5b5-7ae4a8d8626b	Environmental → Ground → Unknown	EF 3.1	kg	2
35fa9932-34c1-4594-9291-08f9ed1ff369	Environmental → Water → Long-term	EF 3.1	kg	0
dacaa1eb-c246-4a8a-9291-f824a7443442	Environmental → Water → Ocean	EF 3.1	kg	2
79ca1ffd-6b83-49de-ae2f-655c40add367	Environmental → Water → Surface water	EF 3.1	kg	2
fa41e4af-09c8-4f93-ba8b-598fa6105387	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-02d852f2ce0148da",
  "prefLabel": [
    {
      "@value": "Ammonium 3-amino-2,5-dichlorobenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Amiben ammonium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1076-46-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 3-amino-2,5-dichloro-, ammonium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1076-46-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 3-amino-2,5-dichloro-, ammonium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1076-46-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 3-amino-2,5-dichloro-, monoammonium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1076-46-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloramben ammonium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1076-46-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloramben-ammonium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1076-46-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H8Cl2N2O2"
      ],
      "attested_by": {
        "C7H8Cl2N2O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:14102",
            "CID:68113353"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RSSKZIYCSDAOJD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RSSKZIYCSDAOJD-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:14102",
            "CID:68113353"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ammonium 3-amino-2,5-dichlorobenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
          ]
        }
      ],
      "attested_by": {
        "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H5Cl2NO2.H3N/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ammonium 3-amino-2,5-dichlorobenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H5Cl2NO2.H3N/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Ammonium 3-amino-2,5-dichlorobenzoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Ammonium 3-amino-2,5-dichlorobenzoate"
        ]
      },
      "attested_by": {
        "Ammonium 3-amino-2,5-dichlorobenzoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        223.059
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl.N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
          ]
        }
      ],
      "attested_by": {
        "223.059": [
          "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": [
        221.996283
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl.N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]"
          ]
        }
      ],
      "attested_by": {
        "221.996283": [
          "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/100.012.785",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14102;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1076-46-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14102;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1076-46-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7032686",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14102;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1076-46-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/F67I3KM21M",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14102;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1076-46-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14102",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14102;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1076-46-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/68113353",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:68113353;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1076-46-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27277702",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14102;CAS:1076-46-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1076-46-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0254c22c-e742-415b-8fca-73b6e05b7f96",
    "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": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "1076-46-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1076-46-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "214-062-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=214-062-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "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"
  ]
}

Ammonium 3-amino-2,5-dichlorobenzoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard