Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate
fo-be27a27ed14b1827
Identity
- Type
- Chemical salt
- CAS
- 14960-06-6
- EC
- 239-032-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
![Structure diagram for Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate](/flow-objects/fo-be27a27ed14b1827/structure.svg)
Alternative labels
4- Propionic acid, 3,3′-(dodecylimino)di-, monosodium salt
- Tensan VS
- β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, monosodium salt
- β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, sodium salt (1:1)
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | LLKGTXLYJMUQJX-UHFFFAOYSA-M |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/q;+1/p-1 |
| IUPAC name chemrof:IUPAC_name | Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate |
| Molecular formula chemrof:molecular_formula | C18H34NNaO4 |
| Molecular mass chemrof:molecular_mass | 351.463 |
| Monoisotopic mass chemrof:monoisotopic_mass | 351.238553 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+] |
Known URLs
9Where 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=14960-06-6 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.035.469 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7041207 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1651997 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7G447D0DH9 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J241.361B | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/23675351 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1942335 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27268223 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d244779c-9c52-4dc7-a03d-2f24cdec7b0d | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 1d619b92-58a1-4c1b-8cbc-82936241e57f | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| ef371085-a048-4395-ad75-8c28f870e072 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 5da2d771-7394-4027-9960-187d131e2496 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| de1fdfde-0a35-4d88-9c83-3ccba7966e31 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 417bdca6-a3b8-4db7-b288-74ae78a79111 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 3c19586a-f4cd-4b3d-9f98-06a5ebd120bf | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 9ba942e2-2402-46a7-9968-37fd3bed13e4 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| f49a9b70-a6ab-4d7a-b69f-766065bc08ae | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 79bdab6e-1f41-46e4-ada6-fb2cde083489 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 2c375a37-cea4-4afd-ab7e-ffbab029e91c | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 6059c891-eead-4b83-aa16-cdca195932e1 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 59cdee75-b7cd-4d5b-9ec5-a2b77e38844b | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-be27a27ed14b1827",
"prefLabel": [
{
"@value": "Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate",
"@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": "Propionic acid, 3,3′-(dodecylimino)di-, monosodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:14960-06-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=14960-06-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tensan VS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:14960-06-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=14960-06-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, monosodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:14960-06-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=14960-06-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, sodium salt (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:14960-06-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=14960-06-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C18H34NNaO4"
],
"attested_by": {
"C18H34NNaO4": [
"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:23675351"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"LLKGTXLYJMUQJX-UHFFFAOYSA-M"
],
"attested_by": {
"LLKGTXLYJMUQJX-UHFFFAOYSA-M": [
"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:23675351"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
]
}
],
"attested_by": {
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[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/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/q;+1/p-1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
]
}
],
"attested_by": {
"InChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/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-[(2-carboxyethyl)(dodecyl)amino]propanoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate"
]
},
"attested_by": {
"Sodium 3-[(2-carboxyethyl)(dodecyl)amino]propanoate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
351.463
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)[O-].[Na+]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
]
}
],
"attested_by": {
"351.463": [
"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": [
351.238553
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)[O-].[Na+]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]"
]
}
],
"attested_by": {
"351.238553": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J241.361B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.035.469",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=14960-06-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"14960-06-6"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID7041207",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7G447D0DH9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23675351",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[14960-06-6]"
}
},
{
"@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1942335",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1651997",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27268223",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23675351;CAS:14960-06-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[14960-06-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1d619b92-58a1-4c1b-8cbc-82936241e57f",
"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": [
"14960-06-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=14960-06-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=14960-06-6"
}
],
"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": [
"239-032-7"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=239-032-7"
],
"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