Consensus flow list

Identity

Type
NeutralMolecule
CAS
595-37-9
EC
209-865-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,2-dimethylbutyric Acid

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VUAXHMVRKOTJKP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
IUPAC name chemrof:IUPAC_name 2,2-dimethylbutyric Acid
Molecular formula chemrof:molecular_formula C6H12O2
Molecular mass chemrof:molecular_mass 116.16
Monoisotopic mass chemrof:monoisotopic_mass 116.08373
SMILES string chemrof:smiles_string CCC(C)(C)C(=O)O

Known URLs

22

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:1720666 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=595-37-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38649 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.970 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0032811 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB17706 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=16045 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL286013 enrich_references.pubchem_identifier_url
gmelin gmelin:1216794 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AY606CN05O enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245333 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J121.086F enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01020078 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01020078 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=148 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C190420 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL286013 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11684 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/1814736 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18155649 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20712788 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27117928 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
10764345-be56-49c5-bd9b-766e539d055c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e97b7875-1358-4132-bd37-9cf13476acfc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
15236747-4074-43f9-a266-103195bb8bbd Environmental → Air → Indoor EF 3.1 kg 2
826a40e0-9395-46a4-b6c8-a569018c84ca Environmental → Air → Long-term EF 3.1 kg 0
3d212cb3-cfef-4fcb-850e-afb1386489f2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
47c12c9d-3b1c-4e37-b8fd-fb185a56d64d Environmental → Air → Unknown EF 3.1 kg 2
924cd281-a595-46a9-a5e9-283e66a7ab46 Environmental → Ground → Agricultural EF 3.1 kg 2
067d67af-b8b1-4850-808e-1cbb9fb270d9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fd38bd83-4a51-4e6e-98fb-9a701e05b357 Environmental → Ground → Unknown EF 3.1 kg 2
a79c60a2-5082-4d29-aacd-9ff891cf2576 Environmental → Water → Long-term EF 3.1 kg 0
74bdde2b-7de5-4204-9764-308fb856a27d Environmental → Water → Ocean EF 3.1 kg 2
68a3998d-cc15-414e-9747-02f086769721 Environmental → Water → Surface water EF 3.1 kg 2
b506291f-1be5-42c6-aa9a-40e7cc73b579 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-3253c0ea2d0c6cc5",
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    {
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    {
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    },
    {
      "@value": "tert-Amylcarboxylic acid",
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