Consensus flow list

Identity

Type
NeutralMolecule
CAS
53988-10-6
EC
258-904-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1,3-dihydro-4(or 5)-methyl-2h-benzimidazole-2-thione

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

Alternative labels

18

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GCMLCTWYEADUTG-UHFFFAOYSA-N, UDQCDDZBBZNIFA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h5-11H,2-4H2,1H3, InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
IUPAC name chemrof:IUPAC_name 4-methyl-1,3-dihydrobenzimidazole-2-thione, 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-thiol
Molecular formula chemrof:molecular_formula C8H16N2S, C8H8N2S
SMILES string chemrof:smiles_string CC1=C2C(=CC=C1)NC(=S)N2, CC1CCCC2C1NC(N2)S

Known URLs

13

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=27231-33-0 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53988-10-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.053.532 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.439.997 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2067290 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=129263 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4879224 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246500 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J269.486G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.730.219H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/170905524 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3034478 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81977000 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f9e1d88e-b359-4e79-ba2e-c1c53b820cc3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f0ecd7f5-6929-4c2b-a480-2e277765ccea Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
19a2f27b-e328-4a4f-9d9f-cdffb38b83da Environmental → Air → Indoor EF 3.1 kg 2
81755277-2458-47e4-a0a9-bd8fcfea7a3c Environmental → Air → Long-term EF 3.1 kg 0
b659bd5a-9da1-4c7c-af59-d8dd8018d9f2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a6b6b0c8-90ff-4555-96ae-1d049f8b8895 Environmental → Air → Unknown EF 3.1 kg 2
bdf1372b-e255-4559-9ef6-c6fc3097948c Environmental → Ground → Agricultural EF 3.1 kg 2
ea9eca4a-f31c-490f-a749-a7609c79ca1c Environmental → Ground → Non-agricultural EF 3.1 kg 2
696e5e57-ba08-4d6f-b728-faddb85505a7 Environmental → Ground → Unknown EF 3.1 kg 2
367d50cd-135c-4c04-95ff-02c475d81a5c Environmental → Water → Long-term EF 3.1 kg 0
aec2348c-7f23-4ff7-90c8-d10fabad9856 Environmental → Water → Ocean EF 3.1 kg 2
85aee4ff-5835-441a-87da-07fcf32bd52c Environmental → Water → Surface water EF 3.1 kg 2
2588a1ac-69fa-44c6-958a-b0b01e32a85e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-350e2779e7d45ef5",
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  ],
  "altLabel": [
    {
      "@value": "2-Mercaptomethylbenzimidazole",
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    },
    {
      "@value": "2-Mercaptotoluimidazole",
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      }
    },
    {
      "@value": "2-Mercaptotolylimidazole",
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    },
    {
      "@value": "2H-Benzimidazole-2-thione, 1,3-dihydro-4(or 5)-methyl-",
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    },
    {
      "@value": "4(or 5)-Methyl-2-benzimidazolethiol",
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      "@value": "Antioxidant MMBI",
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      "@value": "MTI",
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      "@value": "Nocrac MMB",
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    },
    {
      "@value": "Vulkanox MB 2",
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    {
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    },
    {
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