← Back to consensus flow objects
Isooctyldinitrophenol
| Flow Object ID | fo-7f4a7f86909993fa | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
||||||
| Alt Labels |
|
||||||
| CAS Numbers | 37224-61-6 | ||||||
| EC Numbers | 253-410-9 | ||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
JKFMWCBNRBUHPM-UHFFFAOYSA-N, LZHVTZNVSMHVQV-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-12(15(18)19)14(17)13(9-11)16(20)21/h8-10,17H,3-7H2,1-2H3, InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-12-13(15(18)19)8-11(17)9-14(12)16(20)21/h8-10,17H,3-7H2,1-2H3
|
| IUPAC name |
4-(6-methylheptyl)-2,6-dinitro-phenol, 4-(6-methylheptyl)-2,6-dinitrophenol, 4-(6-methylheptyl)-3,5-dinitro-phenol, 4-(6-methylheptyl)-3,5-dinitrophenol
|
| Molecular formula |
C14H20N2O5
|
| SMILES |
CC(C)CCCCCC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-], CC(C)CCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
|
References
- https://chem.echa.europa.eu/100.048.538
- https://commonchemistry.cas.org/detail?cas_rn=37224-61-6
- https://comptox.epa.gov/dashboard/DTXSID80958398
- https://pubchem.ncbi.nlm.nih.gov/compound/23046587
- https://pubchem.ncbi.nlm.nih.gov/compound/73555759
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3278564
- https://www.wikidata.org/wiki/Q82938911
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
6a064547… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
f4e5a8c1… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
e4f799fb… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
acfb88f5… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
db760d49… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
e13d1083… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
4d433ceb… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
460a6a6d… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
c2246328… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
5ee97c00… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
21f983d7… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
21f983d7… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
21f983d7… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
2eb0fe1e… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
2eb0fe1e… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
460a6a6d… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
460a6a6d… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
4d433ceb… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
4d433ceb… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
4dd61cf1… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
4dd61cf1… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
5ee97c00… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
5ee97c00… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
6a064547… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
6a064547… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
acfb88f5… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
acfb88f5… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
c2246328… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
c2246328… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
db760d49… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
db760d49… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
e13d1083… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
e13d1083… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
e4f799fb… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
e4f799fb… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
f4e5a8c1… |
altLabel |
— |
[{"@value":"Phenol, isooctyldinitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:37224-61-6","https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; cas=37224-61-6; added Common Chemistry CAS names as altLabel: Phenol, isooctyldinitro-; object_uuid=fo-7f4a7f86909993fa |
f4e5a8c1… |
cas_match_labels |
— |
{"37224-61-6":"exactMatch"} |
group_key=isooctyldinitrophenol||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'37224-61-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7f4a7f86909993fa: {'37224-61-6': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-7f4a7f86909993fa",
"prefLabel": [
{
"@value": "Isooctyldinitrophenol",
"@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": [
{
"@value": "Phenol, isooctyldinitro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C14H20N2O5"
],
"rdfs:label": "Molecular formula",
"provenance": {
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"prov:hadPrimarySource": [
"CID:23046587",
"CID:73555759"
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"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"JKFMWCBNRBUHPM-UHFFFAOYSA-N",
"LZHVTZNVSMHVQV-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
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"CID:73555759"
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"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC(C)CCCCCC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]",
"CC(C)CCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]"
],
"rdfs:label": "SMILES",
"provenance": {
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"prov:wasDerivedFrom": "pubchem.props.SMILES"
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},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-12(15(18)19)14(17)13(9-11)16(20)21/h8-10,17H,3-7H2,1-2H3",
"InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-12-13(15(18)19)8-11(17)9-14(12)16(20)21/h8-10,17H,3-7H2,1-2H3"
],
"rdfs:label": "InChI",
"provenance": {
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"prov:wasDerivedFrom": "pubchem.props.InChI"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"4-(6-methylheptyl)-2,6-dinitro-phenol",
"4-(6-methylheptyl)-2,6-dinitrophenol",
"4-(6-methylheptyl)-3,5-dinitro-phenol",
"4-(6-methylheptyl)-3,5-dinitrophenol"
],
"rdfs:label": "IUPAC name",
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