Consensus flow list

Identity

Type
Neutral molecule
CAS
99-99-0
EC
202-808-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 4-nitrotoluene

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZPTVNYMJQHSSEA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
IUPAC name chemrof:IUPAC_name 4-nitrotoluene
Molecular formula chemrof:molecular_formula C7H7NO2
Molecular mass chemrof:molecular_mass 137.138
Monoisotopic mass chemrof:monoisotopic_mass 137.047678, 137.04768
SMILES string chemrof:smiles_string Cc1ccc([N+](=O)[O-])cc1

Known URLs

26

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
beilstein beilstein:1906911 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=99-99-0 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/XT32BC48.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.553 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0932 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5023792 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9579 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL155320 enrich_references.pubchem_identifier_url
gmelin gmelin:26926 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E88IMG14EX enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246551 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2904.20.10.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.999C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14394 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14394 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52113 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/NK75TLNZR2YQ enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7473 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1664 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/21895789 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23389716 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9139924 enrich_references.chebi_xrefs
reaxys reaxys:1906911 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2048380 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/4-Nitrotoluene enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
86ab2a0f-1983-449a-b59d-cdb549c7cf50 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
bf10c793-ebf2-41be-afeb-ec2939a0df81 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
a95ff00b-28ad-42a6-b1fe-061edd9e1b78 Environmental → Air → Indoor EF 3.1 kg 6
eb4886da-8a6a-4c88-a86f-2b9ddff4d8b9 Environmental → Air → Long-term EF 3.1 kg 0
382fbd42-92a2-45fb-b280-123ba46407e6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
825d529b-2016-422d-bf5e-009aaa895f9e Environmental → Air → Unknown EF 3.1 kg 6
8ad1d2d2-efea-41c6-a780-bb1aae53f4b2 Environmental → Ground → Agricultural EF 3.1 kg 6
6781e8d1-e48e-47e7-b5eb-a9a4be2a2891 Environmental → Ground → Non-agricultural EF 3.1 kg 6
4e38dd26-4246-484a-8405-836b049cbe5e Environmental → Ground → Unknown EF 3.1 kg 6
56e880ed-f44e-4ddf-915a-4d963811514d Environmental → Water → Long-term EF 3.1 kg 0
699bfb25-cfce-4db1-ac4b-cb680d38306a Environmental → Water → Ocean EF 3.1 kg 6
b42eea45-f8cd-4c70-8b45-3a60a4da535c Environmental → Water → Surface water EF 3.1 kg 6
222d333d-fc46-44ab-8ef8-819112e49a58 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
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  ],
  "altLabel": [
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    },
    {
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        ],
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    },
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    },
    {
      "@value": "para-Nitrotoluene",
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    },
    {
      "@value": "para-Nitrotoluol",
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