Brightway Flows 1.0
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Musk Xylene

fo-289d2caae1fb384d

Identity

Type
Neutral molecule
CAS
81-15-2
EC
201-329-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Musk Xylene

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XMWRWTSZNLOZFN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
IUPAC name chemrof:IUPAC_name 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
Molecular formula chemrof:molecular_formula C12H15N3O6
Molecular mass chemrof:molecular_mass 297.267
Monoisotopic mass chemrof:monoisotopic_mass 297.096085, 297.09609
SMILES string chemrof:smiles_string Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]

Known URLs

20

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=81-15-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77320 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.210 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021405 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=59844 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL228513 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1ZAO16GU5K enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0254957 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2904.20.30.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J11.689K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19462 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19462 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62329 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2956 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23451522 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23614546 enrich_references.chebi_xrefs
reaxys reaxys:2015910 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1921875 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q425330 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Musk_xylene enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
e2fb2bc5-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9cb0-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0ab9a2f1-6be7-49bc-b704-559e61eb44d3 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9caf-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9cb1-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9cae-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9cac-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9cb5-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9cad-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9cb3-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9cb6-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9cb2-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-9cb4-0050c2490048 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-289d2caae1fb384d",
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      "@value": "Musk Xylene",
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  ],
  "altLabel": [
    {
      "@value": "1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene",
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    {
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