← Back to consensus flow objects
6-phenylcaproic Acid
| Flow Object ID | fo-189ec9790196cdc2 | ||||
|---|---|---|---|---|---|
| Type | Consensus | ||||
| prefLabel |
|
||||
| CAS Numbers | 5581-75-9 | ||||
| EC Numbers | 622-564-2 | ||||
| Changes Applied | 13 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
AOJSHUFFESHCRA-UHFFFAOYSA-N, JTXZPQIXIXYMDY-UHFFFAOYSA-M, JTXZPQIXIXYMDY-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14), InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)/p-1, InChI=1S/C6H6ClO3P/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
|
| IUPAC name |
(2-chlorophenyl)phosphonic acid, 6-phenylhexanoate, 6-phenylhexanoic acid
|
| Molecular formula |
C12H15O2-, C12H16O2, C6H6ClO3P
|
| SMILES |
C1=CC=C(C(=C1)P(=O)(O)O)Cl, C1=CC=C(C=C1)CCCCCC(=O)O, C1=CC=C(C=C1)CCCCCC(=O)[O-]
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J135.739E
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J261.082E
- https://chem.echa.europa.eu/100.151.314
- https://commonchemistry.cas.org/detail?cas_rn=5581-75-9
- https://comptox.epa.gov/dashboard/DTXSID50202678
- https://comptox.epa.gov/dashboard/DTXSID90204398
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=13561
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=66179
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43U2R7T4EC
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WF2MK2H74D
- https://pubchem.ncbi.nlm.nih.gov/compound/6992608
- https://pubchem.ncbi.nlm.nih.gov/compound/79695
- https://pubchem.ncbi.nlm.nih.gov/compound/95012
- https://www.wikidata.org/wiki/Q27258669
- https://www.wikidata.org/wiki/Q83075991
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
9a061187… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 1 |
f421f3a7… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 1 |
249861a9… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 1 |
08524eaa… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 1 |
10c725de… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 1 |
7d1b14d7… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 1 |
fe3c13c2… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 1 |
af605142… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 1 |
eea42049… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 1 |
106be980… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 1 |
90649a81… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 1 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
08524eaa… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
106be980… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
10c725de… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
249861a9… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
59f7bd71… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
7d1b14d7… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
90649a81… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
9a061187… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
af605142… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
b972504f… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
eea42049… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
f421f3a7… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
fe3c13c2… |
cas_match_labels |
— |
{"5581-75-9":"exactMatch"} |
group_key=6-phenylcaproicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['pubchem']; cas_sources={'5581-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-189ec9790196cdc2: {'5581-75-9': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-189ec9790196cdc2",
"prefLabel": [
{
"@value": "6-phenylcaproic Acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C12H15O2-",
"C12H16O2",
"C6H6ClO3P"
],
"rdfs:label": "Molecular formula",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695",
"CID:95012",
"CID:6992608"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"AOJSHUFFESHCRA-UHFFFAOYSA-N",
"JTXZPQIXIXYMDY-UHFFFAOYSA-M",
"JTXZPQIXIXYMDY-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695",
"CID:95012",
"CID:6992608"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C1=CC=C(C(=C1)P(=O)(O)O)Cl",
"C1=CC=C(C=C1)CCCCCC(=O)O",
"C1=CC=C(C=C1)CCCCCC(=O)[O-]"
],
"rdfs:label": "SMILES",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695",
"CID:95012",
"CID:6992608"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)",
"InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)/p-1",
"InChI=1S/C6H6ClO3P/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)"
],
"rdfs:label": "InChI",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695",
"CID:95012",
"CID:6992608"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"(2-chlorophenyl)phosphonic acid",
"6-phenylhexanoate",
"6-phenylhexanoic acid"
],
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695",
"CID:95012",
"CID:6992608"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J135.739E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95012;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J261.082E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.151.314",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5581-75-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"5581-75-9"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID50202678",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95012;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID90204398",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=13561",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95012;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=66179",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43U2R7T4EC",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WF2MK2H74D",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95012;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6992608",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6992608;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[5581-75-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/79695",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[5581-75-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/95012",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95012;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[5581-75-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27258669",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79695;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q83075991",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95012;CAS:5581-75-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5581-75-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "08524eaa-c7b8-438b-90f6-eaf816cce86f",
"seed_source": "EF 3.1"
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"5581-75-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=5581-75-9"
],
"skos:exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5581-75-9"
}
],
"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": [
"622-564-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=622-564-2"
],
"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
}