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(Q106345704)
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English
cetraxate zwitterion
chemical compound
3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
part of
cetraxate benzylesterase activity
1 reference
reference URL
http://geneontology.org/external2go/rhea2go
retrieved
1 February 2021
mass
305.162708216
dalton
1 reference
based on heuristic
inferred from SMILES
tautomer of
cetraxate
1 reference
stated in
ChEBI release 2021-03-01
chemical formula
C₁₇H₂₃NO₄
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-
1 reference
stated in
ChEBI release 2021-03-01
InChIKey
FHRSHSOEWXUORL-HDJSIYSDSA-N
1 reference
stated in
ChEBI release 2021-03-01
CAS Registry Number
34675-84-8
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
ChEBI ID
58112
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-
17340
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-
SureChEMBL ID
SCHEMBL19437
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FHRSHSOEWXUORL-HDJSIYSDSA-N
DSSTox substance ID
DTXSID2040658
1 reference
matched by identifier from
InChIKey
InChIKey
FHRSHSOEWXUORL-HDJSIYSDSA-N
UNII
5VPA8CPF0N
1 reference
matched by identifier from
InChIKey
InChIKey
FHRSHSOEWXUORL-HDJSIYSDSA-N
Probes And Drugs ID
PD073183
0 references
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