Tetrahydro-2-nitroso-2h-1,2-oxazine
fo-87f9ec810406a1ec
Identity
- Type
- Neutral molecule
- CAS
- 40548-68-3
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
1- Oxazine, tetrahydro-2-nitroso-2H-1,2-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | PREXGTBZMLDXHV-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2 |
| IUPAC name chemrof:IUPAC_name | Tetrahydro-2-nitroso-2h-1,2-oxazine |
| Molecular formula chemrof:molecular_formula | C4H8N2O2 |
| Molecular mass chemrof:molecular_mass | 116.12 |
| Monoisotopic mass chemrof:monoisotopic_mass | 116.058577 |
| SMILES string chemrof:smiles_string | O=NN1CCCCO1 |
Known URLs
7Where 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=40548-68-3 | enrich_references.consensus_cas_link |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1021326 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL353755 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PJ3PLE79T8 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.514H | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/94506 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q81983744 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d507c-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e97-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 3a253f4f-da63-4392-9354-a4b1ea20ab61 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e96-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9e98-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e95-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e93-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e9c-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e94-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e9a-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9e9d-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9e99-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 15dc11707c7458fffb7ca8b198305b50786486c8 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-9e9b-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-87f9ec810406a1ec",
"prefLabel": [
{
"@value": "Tetrahydro-2-nitroso-2h-1,2-oxazine",
"@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": "Oxazine, tetrahydro-2-nitroso-2H-1,2-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "carry_member_names",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "source_flow_name"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C4H8N2O2"
],
"attested_by": {
"C4H8N2O2": [
"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:94506"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=NN1CCCCO1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"PREXGTBZMLDXHV-UHFFFAOYSA-N"
],
"attested_by": {
"PREXGTBZMLDXHV-UHFFFAOYSA-N": [
"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:94506"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=NN1CCCCO1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=NN1CCCCO1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Tetrahydro-2-nitroso-2h-1,2-oxazine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=NN1CCCCO1"
]
}
],
"attested_by": {
"O=NN1CCCCO1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Tetrahydro-2-nitroso-2h-1,2-oxazine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=NN1CCCCO1"
]
}
],
"attested_by": {
"InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Tetrahydro-2-nitroso-2h-1,2-oxazine"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Tetrahydro-2-nitroso-2h-1,2-oxazine"
]
},
"attested_by": {
"Tetrahydro-2-nitroso-2h-1,2-oxazine": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
116.12
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1CCON(C1)N=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=NN1CCCCO1"
]
}
],
"attested_by": {
"116.12": [
"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": [
116.058577
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1CCON(C1)N=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=NN1CCCCO1"
]
}
],
"attested_by": {
"116.058577": [
"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=J34.514H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94506;CAS:40548-68-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[40548-68-3]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=40548-68-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"40548-68-3"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID1021326",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94506;CAS:40548-68-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[40548-68-3]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PJ3PLE79T8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94506;CAS:40548-68-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[40548-68-3]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/94506",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94506;CAS:40548-68-3"
],
"prov:wasDerivedFrom": "pubchem.by_cas[40548-68-3]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL353755",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94506;CAS:40548-68-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[40548-68-3]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81983744",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94506;CAS:40548-68-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[40548-68-3]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "3a253f4f-da63-4392-9354-a4b1ea20ab61",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"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": [
"40548-68-3"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=40548-68-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=40548-68-3"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@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