Consensus flow list

(r)-3-chloropropane-1,2-diol

fo-ce998d9997c8b94f

Identity

Type
NeutralMolecule
CAS
57090-45-6
EC
435-560-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (r)-3-chloropropane-1,2-diol

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

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SSZWWUDQMAHNAQ-VKHMYHEASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string OC[C@@H](O)CCl
IUPAC name chemrof:IUPAC_name (r)-3-chloropropane-1,2-diol
Molecular formula chemrof:molecular_formula C3H7ClO2
Molecular mass chemrof:molecular_mass 110.54
Monoisotopic mass chemrof:monoisotopic_mass 110.013457, 110.01346
SMILES string chemrof:smiles_string OCC(O)CCl

Known URLs

12

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=57090-45-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.103.374 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.118.155 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00205710 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1794186 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G45379BY enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/64YMO02KAE enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J72.478E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/148793 enrich_references.pubchem_compound
reaxys reaxys:2202928 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27109076 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e2689cc2-7482-4bf7-b1fc-1662e3dbd78e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d27a2bb2-66de-4c92-ad90-6a28f103c28b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
884a59b7-e2fa-47ee-b81d-705876646f19 Environmental → Air → Indoor EF 3.1 kg 2
8795dfdc-b304-49fa-ab10-74cbc8395e96 Environmental → Air → Long-term EF 3.1 kg 0
e2bb24bd-fa5b-4138-a6cc-7d1c3c084119 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5c58e405-b4ab-42d7-ae48-ac61dfb38e23 Environmental → Air → Unknown EF 3.1 kg 2
5f067031-708a-4fdd-892f-9f8a4503a406 Environmental → Ground → Agricultural EF 3.1 kg 2
59cd8282-b7b7-40f8-b5f5-ce8c89460419 Environmental → Ground → Non-agricultural EF 3.1 kg 2
7f35ef5f-4526-4d73-bc58-ff54c3d0946d Environmental → Ground → Unknown EF 3.1 kg 2
9032b196-d2fd-4ec5-9db8-865814e5f8ca Environmental → Water → Long-term EF 3.1 kg 0
88f4c76c-49f8-4671-9d13-bb7f2caf3b7e Environmental → Water → Ocean EF 3.1 kg 2
0a9fd403-25b4-441f-9313-3be0ba78a966 Environmental → Water → Surface water EF 3.1 kg 2
69a2b358-ea4b-4091-a702-d47271e26bb1 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 
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