Sodium 3,5-dicarboxybenzenesulfonate
fo-4935d4c753815d34
Identity
- Type
- Chemical salt
- CAS
- 6362-79-4
- EC
- 228-845-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
17- 1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium salt
- 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:1)
- 5-Sodiosulfoisophthalic acid
- 5-Sulfo-1,3-benzenedicarboxylic acid sodium salt
- 5-Sulfoisophthalic acid monosodium salt
- Delion HS
- Isophthalic acid, 5-sulfo-, 5-sodium salt
- Isophthalic acid, 5-sulfo-, monosodium salt
- Monosodium 1,3-dicarboxybenzene-5-sulfonate
- Monosodium 5-sulfatoisophthalate
- Monosodium 5-sulfoisophthalate
- Monosodium 5-sulfoisophthalic acid
- Sodium 3,5-dicarboxybenzene-1-sulfonate
- Sodium 5-sulfoisophthalate
- Sodium 5-sulfoisophthalic acid
- Sodium 5-sulfonatoisophthalate
- Sulfoisophthalic acid sodium salt
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | QOOLLUNRNXQIQF-UHFFFAOYSA-N, YXTFRJVQOWZDPP-UHFFFAOYSA-M |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1 |
| IUPAC name chemrof:IUPAC_name | Sodium 3,5-dicarboxybenzenesulfonate |
| Molecular formula chemrof:molecular_formula | C8H5NaO7S, C8H6NaO7S |
| SMILES string chemrof:smiles_string | O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+] |
Known URLs
3Where 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=6362-79-4 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=7800-91-1 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/45157428 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 377465ab-f1be-48f5-82c1-d9421a560024 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 361d5de7-aab1-44a2-a7c0-f1e6175dcee1 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 9970ab7c-2f52-420a-a6e9-e697e1d077b9 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 3a61415f-16e8-45b5-8ad8-830d6dcd22bd | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 9639d2c7-d93d-4919-b967-cfd1e6919373 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| c7db519c-8d2b-4c6d-9747-15a9f19108ca | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 1c01f584-918c-47e5-b6f0-25e86dccfecc | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 039ce9fb-47db-4890-b68b-d39dd64f77fc | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 615d3d25-8fd1-433c-8681-81843d3b8837 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 54f73349-9b56-4bd0-b558-64daf195bf94 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1bd26727-e006-4abb-82fd-8002c8f6f168 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| c1579ae8-8b1d-455b-909e-4231b8a5d775 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 359e2a30-9690-492a-a450-4a4a5ba09d60 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-4935d4c753815d34",
"prefLabel": [
{
"@value": "Sodium 3,5-dicarboxybenzenesulfonate",
"@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": "1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Sodiosulfoisophthalic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Sulfo-1,3-benzenedicarboxylic acid sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Sulfoisophthalic acid monosodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Delion HS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isophthalic acid, 5-sulfo-, 5-sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isophthalic acid, 5-sulfo-, monosodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Monosodium 1,3-dicarboxybenzene-5-sulfonate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Monosodium 5-sulfatoisophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Monosodium 5-sulfoisophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Monosodium 5-sulfoisophthalic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium 3,5-dicarboxybenzene-1-sulfonate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium 5-sulfoisophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium 5-sulfoisophthalic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium 5-sulfonatoisophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sulfoisophthalic acid sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6362-79-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H5NaO7S",
"C8H6NaO7S"
],
"attested_by": {
"C8H6NaO7S": [
"enrich_references.pubchem_semantic"
],
"C8H5NaO7S": [
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157428"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QOOLLUNRNXQIQF-UHFFFAOYSA-N",
"YXTFRJVQOWZDPP-UHFFFAOYSA-M"
],
"attested_by": {
"QOOLLUNRNXQIQF-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic"
],
"YXTFRJVQOWZDPP-UHFFFAOYSA-M": [
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157428"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Sodium 3,5-dicarboxybenzenesulfonate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]"
]
}
],
"attested_by": {
"O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Sodium 3,5-dicarboxybenzenesulfonate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Na+]"
]
}
],
"attested_by": {
"InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Sodium 3,5-dicarboxybenzenesulfonate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Sodium 3,5-dicarboxybenzenesulfonate"
]
},
"attested_by": {
"Sodium 3,5-dicarboxybenzenesulfonate": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=6362-79-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157428;CAS:6362-79-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6362-79-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=7800-91-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157428;CAS:6362-79-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6362-79-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/45157428",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157428;CAS:6362-79-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[6362-79-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "039ce9fb-47db-4890-b68b-d39dd64f77fc",
"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": [
"6362-79-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=6362-79-4"
}
],
"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": [
"228-845-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=228-845-2"
],
"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"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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