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2-methyl-5-nitrobenzenesulfonic Acid

fo-d7347394ca13e649

Identity

Type
Neutral molecule
CAS
121-03-9
EC
204-445-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-methyl-5-nitrobenzenesulfonic Acid

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZDTXQHVBLWYPHS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
IUPAC name chemrof:IUPAC_name 2-methyl-5-nitrobenzenesulfonic Acid
Molecular formula chemrof:molecular_formula C7H7NO5S
Molecular mass chemrof:molecular_mass 217.202
Monoisotopic mass chemrof:monoisotopic_mass 217.00449, 217.004493
SMILES string chemrof:smiles_string Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O

Known URLs

14

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=121-03-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67120 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.042 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4026975 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9580 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183957 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JBO1Z0PMOH enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.070F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J301.855E enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=64926 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8458 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/1650428 enrich_references.chebi_xrefs
reaxys reaxys:2216176 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q27135631 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b60330bb-5ac5-4d35-990e-b026310798b9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c0d78e6f-62a3-406b-9463-520a31f5c95f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4d703c69-2102-4fae-94e6-ba75265fc6e4 Environmental → Air → Indoor EF 3.1 kg 4
2f6362fc-afdf-4818-8678-40896265ea4f Environmental → Air → Long-term EF 3.1 kg 0
b2d08544-d7a7-4113-a01a-b30f2490cdd1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c564fe05-1e87-46ff-a99c-0c6a401e5bb1 Environmental → Air → Unknown EF 3.1 kg 4
00ad5dd8-ae8e-4bc0-89b9-1e3b36efcc5e Environmental → Ground → Agricultural EF 3.1 kg 4
18d03453-ebbd-4ee0-ad84-2b928606c61b Environmental → Ground → Non-agricultural EF 3.1 kg 4
6adba7b7-9ac5-4c8e-8047-ba158ce54fd2 Environmental → Ground → Unknown EF 3.1 kg 4
f3fa517f-c1ec-4c75-b9da-c902afc2a5a3 Environmental → Water → Long-term EF 3.1 kg 0
13f6752d-fe99-4875-9072-85f3dd49c307 Environmental → Water → Ocean EF 3.1 kg 4
13fe63ca-021a-4f75-b9c6-a610d7316c4e Environmental → Water → Surface water EF 3.1 kg 4
a299d451-73f9-42d1-9833-74a60d9e94f7 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d7347394ca13e649",
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    {
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    },
    {
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    },
    {
      "@value": "4-Nitro-2-toluenesulfonic acid",
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}

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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

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