Consensus flow list

Identity

Type
NeutralMolecule
CAS
99-65-0
EC
202-776-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for 1,3-Dinitrobenzene

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WDCYWAQPCXBPJA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
IUPAC name chemrof:IUPAC_name 1,3-Dinitrobenzene
Molecular formula chemrof:molecular_formula C6H4N2O4
Molecular mass chemrof:molecular_mass 168.108
Monoisotopic mass chemrof:monoisotopic_mass 168.017107, 168.01711
SMILES string chemrof:smiles_string O=[N+]([O-])c1cccc([N+](=O)[O-])c1

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=99-65-0 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/CZ7026F0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51397 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.524 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0691 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9024065 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB02680 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7189 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL114070 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/DK8B627BU0 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0244170 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.177K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=57728 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=13-DINITROBENZENE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:NIN enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL114070 enrich_references.pubchem_identifier_url
ppdb ppdb:1637 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7452 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1597 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3443 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12119003 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7744316 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9291486 enrich_references.chebi_xrefs
reaxys reaxys:1105654 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2653558 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,3-Dinitrobenzene enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e2fba0ff-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fe0acd60-3ddc-11dd-b07c-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
5cc98302-1390-4c4a-b9fd-37564472115d Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-b07b-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-b07d-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fe0acd60-3ddc-11dd-b07a-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-b078-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-b081-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-b079-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-b07f-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-b082-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
fe0acd60-3ddc-11dd-b07e-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-b080-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON
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