cetraxate (Q96606171)

chemical compound

3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate

Language	Label	Description	Also known as
English	cetraxate	chemical compound	3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate

Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

0 references

mass

305.162708216 dalton

1 reference

1 reference

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-

0 references

InChIKey

FHRSHSOEWXUORL-HDJSIYSDSA-N

0 references

CAS Registry Number

34675-84-8

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

retrieved

25 January 2022

ChEBI ID

17340

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-

58112

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

FHRSHSOEWXUORL-HDJSIYSDSA-N

DSSTox substance ID

DTXSID2040658

1 reference

matched by identifier from

InChIKey

FHRSHSOEWXUORL-HDJSIYSDSA-N

UNII

5VPA8CPF0N

1 reference

matched by identifier from

InChIKey

FHRSHSOEWXUORL-HDJSIYSDSA-N

Probes And Drugs ID

PD073183

0 references

cetraxate (Q96606171)

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cetraxate (Q96606171)

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