Consensus flow list

Identity

Type
Neutral molecule
CAS
88-72-2
EC
201-853-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-nitrotoluene

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PLAZTCDQAHEYBI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
IUPAC name chemrof:IUPAC_name 2-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 Cc1ccccc1[N+](=O)[O-]

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1321-12-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=88-72-2 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/XT3010B0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.685 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.013.920 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0931 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4025791 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9577 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL47047 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6Q9N88YIAY enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245268 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.906C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19597 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19597 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=54817 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=2-NITROTOLUENE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6944 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/20582618 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21432561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23153775 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7944378 enrich_references.chebi_xrefs
reaxys reaxys:1907580 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2533785 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Nitrotoluene enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
94828a13-8d9c-4336-b8a4-6abb43587cec Environmental → Air → Aircraft cruise height EF 3.1 kg 6
032e4a55-0321-4eb6-8639-898465746de4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
6e6f6b29-028d-45aa-8d51-2d8db81f5fc9 Environmental → Air → Indoor EF 3.1 kg 6
b95ded61-f4b2-453e-985d-f934c966de88 Environmental → Air → Long-term EF 3.1 kg 0
b2e721e2-e55c-430c-ba63-0e566826ada8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
5e3f96e4-6aad-480d-a732-60bfe8950410 Environmental → Air → Unknown EF 3.1 kg 6
6be95301-66c2-4b3f-b8e8-63f93c694824 Environmental → Ground → Agricultural EF 3.1 kg 6
2c079602-dbe3-46a6-bc8f-85ab8260f05d Environmental → Ground → Non-agricultural EF 3.1 kg 6
b1486a10-a5cc-487a-9aa8-1f205fd14eda Environmental → Ground → Unknown EF 3.1 kg 6
8eb196d2-c565-447c-a9d7-959932536db7 Environmental → Water → Long-term EF 3.1 kg 0
ef9958e1-2534-41c1-a65a-fcdd0ce3c07c Environmental → Water → Ocean EF 3.1 kg 6
eb74ca50-196d-4ff7-b8d6-9f3d89b43857 Environmental → Water → Surface water EF 3.1 kg 6
d7eb336c-f01e-45ba-8f61-7d0ae2d8a388 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b32d51587ee070e2",
  "prefLabel": [
    {
      "@value": "2-nitrotoluene",
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  ],
  "altLabel": [
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    {
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    },
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