Consensus flow list

Identity

Type
Neutral molecule
CAS
109-76-2
EC
203-702-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Trimethylenediamine

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XFNJVJPLKCPIBV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
IUPAC name chemrof:IUPAC_name Trimethylenediamine
Molecular formula chemrof:molecular_formula C3H10N2
Molecular mass chemrof:molecular_mass 74.127
Monoisotopic mass chemrof:monoisotopic_mass 74.084398, 74.0844
SMILES string chemrof:smiles_string NCCCN

Known URLs

33

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=109-76-2 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=62704-76-1 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15725 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.367 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.118.636 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.242.561 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021906 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8154 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL174324 enrich_references.pubchem_identifier_url
gmelin gmelin:1298 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CB3ISL56KG enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000002 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.969K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00986 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00986 enrich_references.pubchem_identifier_url
knapsack knapsack:C00007404 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37023 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-313 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:13D enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/428 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2734 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=489539 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/1035932 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10930630 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1238529 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17668437 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4798530 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6042782 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/739391 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/987217 enrich_references.chebi_xrefs
reaxys reaxys:605277 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q161498 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,3-Diaminopropane enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
fa5e0b03-5a2c-4a50-bc41-4357e9c203d9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
999d7533-f0e6-4df3-a90c-fe5f86ae5058 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8bd7f7f6-9bc0-47d1-9c98-de0dc62a80b0 Environmental → Air → Indoor EF 3.1 kg 4
b7c91377-886a-4d5c-a8b3-721c5c1d0ed5 Environmental → Air → Long-term EF 3.1 kg 0
a806f800-a0cd-4412-a031-5b2be86ad1ea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
416aef35-3c50-4f94-ab55-cc187b2cd3f7 Environmental → Air → Unknown EF 3.1 kg 4
4ae763ae-5aa8-483e-be84-9ebef79df2e0 Environmental → Ground → Agricultural EF 3.1 kg 4
f0c32067-01dd-4515-9eac-379cb922bb43 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4d5de613-a11e-4328-9e50-ea53e8e52328 Environmental → Ground → Unknown EF 3.1 kg 4
c38305c4-9106-459b-bd8c-414a0c6df2f6 Environmental → Water → Long-term EF 3.1 kg 0
f23dea4e-1255-4044-bdd9-19056ad87007 Environmental → Water → Ocean EF 3.1 kg 4
3e649bbb-599f-44d4-b1f9-9286e911c5aa Environmental → Water → Surface water EF 3.1 kg 4
85f5285a-09cc-4315-bfe3-133a49504bbb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
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    },
    {
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    {
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    {
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