Trichloroethane
fo-aa03f7d4e8f4766a
Identity
- Type
- Neutral molecule
- CAS
- 25323-89-1
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
1- Ethane, trichloro-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | UOCLXMDMGBRAIB-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 |
| IUPAC name chemrof:IUPAC_name | Trichloroethane |
| Molecular formula chemrof:molecular_formula | C2H3Cl3 |
| Molecular mass chemrof:molecular_mass | 133.405, 266.81 |
| Monoisotopic mass chemrof:monoisotopic_mass | 131.930033, 263.860066 |
| SMILES string chemrof:smiles_string | CC(Cl)(Cl)Cl |
Known URLs
2Where 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=25323-89-1 | enrich_references.consensus_cas_link |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/23424236 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3fc3a8d7-a7bd-4b7c-8545-52bc5a261e9a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 9715e5d9-fe28-4a39-8f1d-0d1952eb77df | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| db5e8a6d-696a-4b8a-8f97-f725dfca1f75 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 7a77bab6-cbc6-4df8-805e-070314e949b7 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 68440f92-94b1-43eb-85a1-8624b92aab4e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 946840f9-710b-4be7-9446-0e3aabe80372 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 51b75bf3-8106-4c88-a8a4-58edaf033b4a | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8a5c7166-2306-4f5e-901f-3824f5861a5f | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| aeaa4069-6fd0-451c-b548-8b6c597915fa | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| d238559b-f4df-4a95-b39e-193637c01233 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1f0a46d9-2290-4331-859c-bfbdbcc99d2a | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 7ec0cfb9-d41a-42f0-aa11-80041cc850fd | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 9e0a47a3-67c7-4742-9b4b-b37a1a5b87a1 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-aa03f7d4e8f4766a",
"prefLabel": [
{
"@value": "Trichloroethane",
"@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": "Ethane, trichloro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25323-89-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25323-89-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C2H3Cl3"
],
"attested_by": {
"C2H3Cl3": [
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23424236"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"UOCLXMDMGBRAIB-UHFFFAOYSA-N"
],
"attested_by": {
"UOCLXMDMGBRAIB-UHFFFAOYSA-N": [
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23424236"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(Cl)(Cl)Cl"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Trichloroethane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl"
]
}
],
"attested_by": {
"CC(Cl)(Cl)Cl": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Trichloroethane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl"
]
}
],
"attested_by": {
"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Trichloroethane"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Trichloroethane"
]
},
"attested_by": {
"Trichloroethane": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
133.405,
266.81
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl.C(C(Cl)Cl)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl"
]
}
],
"attested_by": {
"266.81": [
"rdkit_pre_consensus"
],
"133.405": [
"rdkit_post_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": [
131.930033,
263.860066
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl.C(C(Cl)Cl)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(Cl)(Cl)Cl"
]
}
],
"attested_by": {
"263.860066": [
"rdkit_pre_consensus"
],
"131.930033": [
"rdkit_post_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25323-89-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"25323-89-1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23424236",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:23424236;CAS:25323-89-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[25323-89-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1f0a46d9-2290-4331-859c-bfbdbcc99d2a",
"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": [
"25323-89-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=25323-89-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25323-89-1"
}
],
"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