Consensus flow list

Identity

Type
Neutral molecule
CAS
618-85-9
EC
210-566-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3,5-dinitrotoluene

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RUIFULUFLANOCI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3
IUPAC name chemrof:IUPAC_name 3,5-dinitrotoluene
Molecular formula chemrof:molecular_formula C7H6N2O4
Molecular mass chemrof:molecular_mass 182.135
Monoisotopic mass chemrof:monoisotopic_mass 182.032757, 182.03276
SMILES string chemrof:smiles_string Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Known URLs

11

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=618-85-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82458 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.607 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40210803 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=87348 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B651857LG8 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.039D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19410 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19410 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12067 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27155955 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0b552163-472c-4a08-926e-608b831fffc3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
eee9eba4-32fc-4418-a0a2-4e710c46ff2c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
46419bb7-ebed-4bce-845f-67161e47625f Environmental → Air → Indoor EF 3.1 kg 2
07a0709c-8efb-422f-8ae9-6ea82b1f8d8a Environmental → Air → Long-term EF 3.1 kg 0
5dacc9bd-c5ea-48a6-b34c-2389cdfc14f4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
25c21b73-0e9e-487c-8d65-d8e94d1f8df4 Environmental → Air → Unknown EF 3.1 kg 2
2813def1-f88a-431d-ac24-114eb6a68d1d Environmental → Ground → Agricultural EF 3.1 kg 2
131cbeef-0dda-4eb1-94db-fe4285b0103e Environmental → Ground → Non-agricultural EF 3.1 kg 2
9cae8310-2fd8-457d-a14b-13460353a977 Environmental → Ground → Unknown EF 3.1 kg 2
38240e5d-f6b0-441f-b38d-2e7d145b0e59 Environmental → Water → Long-term EF 3.1 kg 0
350eb221-19ee-4d17-a1ec-a023cc1ee70a Environmental → Water → Ocean EF 3.1 kg 2
c0a4e321-a3f4-40c4-906c-4df96aa545ef Environmental → Water → Surface water EF 3.1 kg 2
5f925bf6-160c-483d-9532-49d0935a448b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-3c26a0f4f5b26c44",
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  "altLabel": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "3,5-DNT",
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    },
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}

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