Consensus flow list

Identity

Type
Neutral molecule
CAS
822-06-0
EC
212-485-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Hexamethylene diisocyanate

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RRAMGCGOFNQTLD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
IUPAC name chemrof:IUPAC_name Hexamethylene diisocyanate
Molecular formula chemrof:molecular_formula C8H12N2O2
Molecular mass chemrof:molecular_mass 168.196
Monoisotopic mass chemrof:monoisotopic_mass 168.089878, 168.08988
SMILES string chemrof:smiles_string O=C=NCCCCCCN=C=O

Known URLs

36

Where 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=28182-81-2 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=28574-90-5 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53895-37-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=822-06-0 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/MO1A8CE0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53578 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.350 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.114.377 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0278 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4024143 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=11687 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1896533 enrich_references.pubchem_identifier_url
gmelin gmelin:50636 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0I70A3I1UF enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0244241 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2929.10.35.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.123G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=58660 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/MMU45M5Z992Z enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13192 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2281 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11927838 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16731584 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17042142 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21878336 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22293954 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22419182 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22449630 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23178851 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23262421 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23421488 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24083673 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6296214 enrich_references.chebi_xrefs
reaxys reaxys:956709 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q418197 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Hexamethylene_diisocyanate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
172ad9f7-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
08a91e70-3ddc-11dd-945e-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d888e582-9acc-40f1-8d3c-1c9000ad45e9 Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-945d-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-945f-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
08a91e70-3ddc-11dd-945c-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a653-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-9463-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-945b-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-9461-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9464-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
08a91e70-3ddc-11dd-9460-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
08a91e70-3ddc-11dd-9462-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON
{
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    {
      "@value": "Hexamethylene diisocyanate",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,6-Diisocyanatohexamethylene",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "1,6-Diisocyanatohexane",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,6-hexamethylene Diisocyanate",
      "@language": "en",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "1,6-Hexane diisocyanate",
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      }
    },
    {
      "@value": "1,6-Hexanediol diisocyanate",
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    {
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      "@value": "Coronate HDI",
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    {
      "@value": "GMDI",
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      }
    },
    {
      "@value": "H 106273",
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    {
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    {
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    },
    {
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    {
      "@value": "Hexane, 1,6-diisocyanato-",
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    },
    {
      "@value": "HMNCO",
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    {
      "@value": "HXT",
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    },
    {
      "@value": "Isocyanic acid, hexamethylene ester",
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  "properties": {
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      "rdfs:label": "Molecular formula",
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    },
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  "references": [
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