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English
timolol
chemical compound
1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
(±)-timolol
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Statements
instance of
group of stereoisomers
1 reference
stated in
ChEBI release 2021-03-01
subclass of
chemical compound
0 references
mass
316.156911628
dalton
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₃H₂₄N₄O₃S
0 references
canonical SMILES
CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O
0 references
Identifiers
InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
1 reference
stated in
ChEBI release 2021-03-01
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
1 reference
stated in
ChEBI release 2021-03-01
CAS Registry Number
29023-48-1
1 reference
stated in
CAS Common Chemistry
retrieved
31 December 2022
reference URL
https://commonchemistry.cas.org/detail?cas_rn=29023-48-1
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
based on heuristic
InChIKey match
PubChem CID
5478
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
InChIKey
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
ChEBI ID
39465
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
SureChEMBL ID
SCHEMBL1587691
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
MassBank accession ID
MSBNK-Eawag-EQ321003
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321005
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321007
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321008
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321002
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321004
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321006
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-Eawag-EQ321009
1 reference
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
NMRShiftDB structure ID
20180414
1 reference
matched by identifier from
InChIKey
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
DSSTox substance ID
DTXSID20860380
1 reference
matched by identifier from
InChIKey
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
Human Metabolome Database ID
HMDB0014517
1 reference
matched by identifier from
InChIKey
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
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