1,2-bis(chloromethoxy)ethane
fo-6348e45e70d0d40f
Identity
- Type
- Neutral molecule
- CAS
- 13483-18-6
- EC
- 236-791-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 52 across every transformer
Structure
Alternative labels
2- Ethane, 1,2-bis(chloromethoxy)-
- Ethylene glycol bis(chloromethyl) ether
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | IDFLGSYEBJNWMK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2 |
| IUPAC name chemrof:IUPAC_name | 1,2-bis(chloromethoxy)ethane |
| Molecular formula chemrof:molecular_formula | C4H8Cl2O2 |
| Molecular mass chemrof:molecular_mass | 159.012 |
| Monoisotopic mass chemrof:monoisotopic_mass | 157.99013, 157.990135 |
| SMILES string chemrof:smiles_string | ClCOCCOCCl |
Known URLs
11Where 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=13483-18-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82407 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.033.432 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3020170 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=508881 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/64W2G7H6SA | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.807D | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C19348 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C19348 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/61632 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27155925 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 29068989-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9f47-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-b158-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9f48-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-b157-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-b155-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9f4c-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-b156-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9f4a-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9f4d-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9f49-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 82d80558931465d39a55dc36b7c2d339a8a44bc5 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| 08a91e70-3ddc-11dd-9f4b-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (52 changes)
Full record
Flow object JSON
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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