Noruron
fo-17ab3b89d45940fe
Identity
- Type
- NeutralMolecule
- CAS
- 18530-56-8
- EC
- 242-406-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 64 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
8- (3aα,4α,5α,7α,7aα)-1,1-dimethyl-3-(octahydro-4,7-methano-1H-inden-5-yl)urea
- Asepta Herban
- Herban
- Norea
- rel-N,N-Dimethyl-N′-[(3aR,4S,5R,7S,7aR)-octahydro-4,7-methano-1H-inden-5-yl]urea
- Urea, 3-(hexahydro-4,7-methanoindan-5-yl)-1,1-dimethyl-, endo,exo-5-
- Urea, N,N-dimethyl-N′-(octahydro-4,7-methano-1H-inden-5-yl)-, (3aα,4α,5α,7α,7aα)-
- Urea, N,N-dimethyl-N′-[(3aR,4S,5R,7S,7aR)-octahydro-4,7-methano-1H-inden-5-yl]-, rel-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | YGLMVCVJLXREAK-MTVMDMGHSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9+,10+,11-,12+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CN(C)C(=O)N[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 |
| IUPAC name chemrof:IUPAC_name | rel-N,N-Dimethyl-N′-[(3aR,4S,5R,7S,7aR)-octahydro-4,7-methano-1H-inden-5-yl]urea |
| Molecular formula chemrof:molecular_formula | C13H22N2O |
| Molecular mass chemrof:molecular_mass | 222.332 |
| Monoisotopic mass chemrof:monoisotopic_mass | 222.17321, 222.173213 |
| SMILES string chemrof:smiles_string | CN(C)C(=O)NC1CC2CC1C1CCCC21 |
Known URLs
4Where 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=18530-56-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82233 | enrich_references.chebi_id_link |
| KEGG | https://www.genome.jp/entry/C19111 | enrich_references.chebi_xrefs |
| ppdb | ppdb:1115 | enrich_references.chebi_xrefs |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d95579c2-659e-4e8e-86f6-910929ccf2b2 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 031ebfdc-3bdd-4a64-b7ab-6cd8a0bfec02 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 848a4c5e-9d2a-4497-8041-d5324b5ce427 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 8b2c8101-7444-4559-9a81-f0a41703a2ad | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| c28a8011-072d-4b4f-aec4-f1cbd25aa08a | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| aba300ca-1280-46a0-9d7b-5c1a99cff9b4 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 233233df-8d41-4a75-b800-03b7f7d24774 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| dbbd8251-6f4b-4b34-909a-4f55ad176cdf | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 27fb0a9b3b88f741678778869d7f28d535ced0de | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| 7a96bb22-529d-43e9-b456-7fb0e7dcecac | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 52b7a37f-13f0-4a2e-84fd-6dddc8e74baf | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b117f27f-eeb7-42da-87c4-4330dcf65515 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 22d3bce8-cc72-44fa-9a74-1223215f157d | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 3ee7319e-fcf7-4f8a-a7a1-139605810aa0 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (64 changes)
Full record
Flow object JSON
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"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}