Consensus flow list

(s)-2-chloropropionic Acid

fo-31e1fced120f26bc

Identity

Type
NeutralMolecule
CAS
29617-66-1
EC
411-150-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for (s)-2-chloropropionic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GAWAYYRQGQZKCR-REOHCLBHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H](Cl)C(=O)O
IUPAC name chemrof:IUPAC_name (s)-2-chloropropionic Acid
Molecular formula chemrof:molecular_formula C3H5ClO2
Molecular mass chemrof:molecular_mass 108.524
Monoisotopic mass chemrof:monoisotopic_mass 107.997807, 107.99781
SMILES string chemrof:smiles_string CC(Cl)C(=O)O

Known URLs

38

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=29617-66-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73956 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.066 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.129.131 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50896915 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PCC7J322CM enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J669F enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C20608 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=66743 enrich_references.pubchem_identifier_url
patent patent:US5753495 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/107915 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2511 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10386989 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10877001 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11131035 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11181825 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11305781 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11358650 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11456337 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15474620 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15781461 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7479332 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8560467 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8560480 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8732288 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8856742 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8886423 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8896718 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8955518 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9070346 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9083555 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9215999 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9251890 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9363839 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9388008 enrich_references.chebi_xrefs
reaxys reaxys:1720257 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27144279 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Chloropropionic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
7575af1f-9068-4adb-b0f6-1cc052a8c575 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c4fd40fc-a19f-4b6a-8978-714bd30e1e9d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e07cd12f-3a83-4737-96b8-a87fbb579b30 Environmental → Air → Indoor EF 3.1 kg 2
e36beddb-1837-4769-b3ee-90a01c57e717 Environmental → Air → Long-term EF 3.1 kg 0
18e14d57-ab7f-4fed-a094-e8b74f94dcf4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
932374b6-ef30-4a01-97ff-a013d100057b Environmental → Air → Unknown EF 3.1 kg 2
c6e0e671-c2c9-487c-8d33-3a69cc49067c Environmental → Ground → Agricultural EF 3.1 kg 2
4cf12e4a-2d1e-4871-8c96-cca027105ebe Environmental → Ground → Non-agricultural EF 3.1 kg 2
aa371b7f-0482-4af6-811d-bcd79b017c7c Environmental → Ground → Unknown EF 3.1 kg 2
47b55e5d-c5ad-48e5-ad69-0fc3b49b0de8 Environmental → Water → Long-term EF 3.1 kg 0
b8ba3f98-8fba-4101-839c-fb2319f6d022 Environmental → Water → Ocean EF 3.1 kg 2
8c8b0a5e-1c65-4057-806f-a74a87fb03c5 Environmental → Water → Surface water EF 3.1 kg 2
bed6006d-0586-40fa-bffe-007e4095a171 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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    {
      "@value": "2-Chloro-L-propionic acid",
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