Brightway Flows 1.0
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3-nitrotoluene

fo-073d15102af90188

Identity

Type
Neutral molecule
CAS
99-08-1
EC
202-728-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3-nitrotoluene

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QZYHIOPPLUPUJF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
IUPAC name chemrof:IUPAC_name 3-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 Cc1cccc([N+](=O)[O-])c1

Known URLs

25

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:1906910 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=99-08-1 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/XT2D6518.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.480 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1411 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021831 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9578 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL114059 enrich_references.pubchem_identifier_url
gmelin gmelin:279176 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/29A9W826KQ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245952 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.583A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19486 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19486 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52238 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:3NT enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/NPUV4FCBTCUR enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7422 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/23212174 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23250222 enrich_references.chebi_xrefs
reaxys reaxys:1906910 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q2816005 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3-Nitrotoluene enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
32dee754-1250-4735-8de4-0d0cb62260a2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1a5ce609-bdb6-4895-a3d1-fa8452282cf8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3fc309f4-fd8a-42a2-810f-672e30bea85e Environmental → Air → Indoor EF 3.1 kg 2
bccc2b6e-a45c-44f1-a206-a40385d3c6e2 Environmental → Air → Long-term EF 3.1 kg 0
a53a3d09-a802-48bc-9630-80a28e193b02 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a543a5cb-56bc-4667-902b-feaae7b46192 Environmental → Air → Unknown EF 3.1 kg 2
4c1fdc52-486b-4fd3-97b8-1b370c497f2d Environmental → Ground → Agricultural EF 3.1 kg 2
60175e1d-f78c-4117-aff2-67e5e962272b Environmental → Ground → Non-agricultural EF 3.1 kg 2
c13d3689-8afa-4723-a13a-e508a38b278a Environmental → Ground → Unknown EF 3.1 kg 2
876e5817-5fa9-4838-bd35-5da038c7a5c1 Environmental → Water → Long-term EF 3.1 kg 0
ab86864c-3c9a-4ab0-acb4-044310f20e2f Environmental → Water → Ocean EF 3.1 kg 2
ae36377a-78cb-4a78-98c7-be827a3f7a59 Environmental → Water → Surface water EF 3.1 kg 2
eb628802-40d3-4369-82ae-ebc8c6459af3 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-073d15102af90188",
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    },
    {
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