Consensus flow list

Isosorbide

fo-0cf8460382c145b0

Identity

Type
NeutralMolecule
CAS
652-67-5
EC
211-492-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Isosorbide

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KLDXJTOLSGUMSJ-JGWLITMVSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
IUPAC name chemrof:IUPAC_name (3s,3ar,6r,6ar)-2,3,3a,5,6,6a-hexahydrofuro[5,4-d]furan-3,6-diol
Molecular formula chemrof:molecular_formula C6H10O4
Molecular mass chemrof:molecular_mass 146.142
Monoisotopic mass chemrof:monoisotopic_mass 146.057909, 146.05791
SMILES string chemrof:smiles_string OC1COC2C(O)COC12

Known URLs

23

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=652-67-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6060 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.449 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5046196 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB09401 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1501 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1501 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=40725 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1200660 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G82967ZA enrich_references.pubchem_identifier_url
gnome.glyomics.org https://gnome.glyomics.org/StructureBrowser.html?focus=G82967ZA enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WXR179L51S enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.077G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D00347 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D00347 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=152377 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C60773 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1200660 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12597 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=055322 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/6057 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q1243800 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isosorbide enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e5b7a0b9-7c34-48a7-a1ff-124fbca058e0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f644a9c6-6566-40b9-8c90-d7a00eb13c4b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
13ce8228-f288-4e41-b96c-20552711779b Environmental → Air → Indoor EF 3.1 kg 2
a759a495-1336-4214-bdf1-d5b0199edd20 Environmental → Air → Long-term EF 3.1 kg 0
8dd94995-5293-4a63-9e99-d1c54fa848f3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2340cd62-a59e-4e63-b53d-eaf1942bff76 Environmental → Air → Unknown EF 3.1 kg 2
7fd16e2a-13be-4068-8b74-27829436029d Environmental → Ground → Agricultural EF 3.1 kg 2
adf4cee0-9834-464e-9246-e29f8c368360 Environmental → Ground → Non-agricultural EF 3.1 kg 2
990d82d4-82a2-4de5-8f3d-782fe2091405 Environmental → Ground → Unknown EF 3.1 kg 2
ab096158-b2a2-464a-bf6a-7e055b043f8f Environmental → Water → Long-term EF 3.1 kg 0
cc305166-7a8d-4aaf-b5d6-9ae139a0c71d Environmental → Water → Ocean EF 3.1 kg 2
74aa60b9-95dd-4603-b605-c8cc5d000077 Environmental → Water → Surface water EF 3.1 kg 2
2c5778db-b3ae-4714-bc24-5d5162fb53e8 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-0cf8460382c145b0",
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  "altLabel": [
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      "@value": "(+)-D-Isosorbide",
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      "@value": "1,4:3,6-Dianhydrosorbitol",
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      "@value": "Devicoran",
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      "@value": "Glucitol, 1,4:3,6-dianhydro-, D-",
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    },
    {
      "@value": "Hydronol",
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      "@value": "Ismotic",
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    {
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    },
    {
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    {
      "@value": "MeSH ID: D007547",
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    },
    {
      "@value": "Novasorb",
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      "@value": "Novosorb P",
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    {
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    },
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    },
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      "@value": "Polysorb PBA",
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    },
    {
      "@value": "Polysorb PS",
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    },
    {
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      "@value": "Sorbitol, 1,4:3,6-dianhydro-",
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  "properties": {
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