Consensus flow list

Identity

Type
NeutralMolecule
CAS
597-43-3
EC
209-899-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 2,2-dimethylsuccinic Acid

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GOHPTLYPQCTZSE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
IUPAC name chemrof:IUPAC_name 2,2-dimethylsuccinic Acid
Molecular formula chemrof:molecular_formula C6H10O4
Molecular mass chemrof:molecular_mass 146.142
Monoisotopic mass chemrof:monoisotopic_mass 146.057909, 146.05791
SMILES string chemrof:smiles_string CC(C)(CC(=O)O)C(=O)O

Known URLs

24

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=597-43-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86537 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.001 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6021581 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=408419 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186607 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB022833 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MX6TVR2107 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0002074 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J134.844B enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01170080 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01170080 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=2001 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:WOC enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11701 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017695 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12397032 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17164917 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24601008 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25111069 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26356151 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26856389 enrich_references.chebi_xrefs
reaxys reaxys:1764476 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27159224 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fa998d69-7053-4caa-b000-2a27d4c462e9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f5048b14-4f41-4da1-82a4-1bb6c1b8d138 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a40e7f1a-f0ad-485a-8d85-8b8332fbb582 Environmental → Air → Indoor EF 3.1 kg 2
6f3170e5-a1dc-42a8-aa83-d2ba4eeeb9f3 Environmental → Air → Long-term EF 3.1 kg 0
17d61d18-a3aa-48a3-8a94-cf462fe253c5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2f786120-748c-4c19-824a-50b1aad5fd87 Environmental → Air → Unknown EF 3.1 kg 2
980fec8f-02bb-4dfa-946a-c1252d23fa7c Environmental → Ground → Agricultural EF 3.1 kg 2
13ba4ef2-a49a-4490-b960-c0af4d338c51 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c94239d6-af4a-43ca-8107-a9d8c491fee2 Environmental → Ground → Unknown EF 3.1 kg 2
186a125b-5e1d-495b-9de4-ce0639e7cffb Environmental → Water → Long-term EF 3.1 kg 0
b6b39a1e-9392-477e-950b-122411bfe6bb Environmental → Water → Ocean EF 3.1 kg 2
8edb4ba9-411b-46f9-8d9d-9c546e169bdd Environmental → Water → Surface water EF 3.1 kg 2
4428bf25-7c41-4204-9882-d3960842f219 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
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