2-(otanoylamino)acetic Acid
fo-baedc407f8330cbd
Identity
- Type
- Neutral molecule
- CAS
- 14246-53-8
- EC
- 238-122-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
10- 2-octanamidoacetic acid
- capryloylglycine
- Caprylylglycine
- Glycine, N-(1-oxooctyl)-
- Glycine, N-octanoyl-
- Lipacide C 8G
- N-(1-Oxooctyl)glycine
- N-Octanoyl-glycine
- N-octanoylglycine
- Octanoylglycine
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SAVLIIGUQOSOEP-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) |
| IUPAC name chemrof:IUPAC_name | 2-octanamidoacetic acid |
| Molecular formula chemrof:molecular_formula | C10H19NO3 |
| Molecular mass chemrof:molecular_mass | 201.266 |
| Monoisotopic mass chemrof:monoisotopic_mass | 201.13649, 201.136493 |
| SMILES string chemrof:smiles_string | CCCCCCCC(=O)NCC(=O)O |
Known URLs
13Where 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=14246-53-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74099 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.034.641 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9065736 | enrich_references.pubchem_identifier_url |
| foodb.food | foodb.food:FDB022273 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8TY5YO42NJ | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000832 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J216.923A | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37454 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/84290 | enrich_references.pubchem_compound |
| reaxys | reaxys:2209293 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1305600 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27144409 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 7cd59d51-f20b-40a4-9454-70a5509a0ca4 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| af0ce675-6bec-41d0-98ae-89ec0a845c61 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| a14f20b7-7a48-489d-bf68-f49ff0c15efa | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| f0205407-0bc8-485b-9dd1-52e8ef0ac7c2 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| b96bb86f-ea7c-4383-bd29-e3fb230bf000 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 60502ea5-0317-444f-a430-a9007bf2efb2 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c83e65af-1b21-4172-978d-72698e8c0a5e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| a06f4819-2f23-4f03-86ef-d8dfd41be2ef | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| b39da6b3-32d7-42fa-8cd0-d8c22c270533 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 6a199608-0064-437a-8456-4231bb50033d | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 282867ef-6b7f-4aba-92e3-127cf5a08b93 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 8cbd2104-5281-4750-94bf-2ab26467aa1a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| e01d9417-5681-443d-af54-8f4e2bb422b0 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"14246-53-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=14246-53-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=14246-53-8"
}
],
"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": [
"238-122-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=238-122-3"
],
"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,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "An N-acylglycine that has octanoyl as the acyl group.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_74099"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
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