ChemFOnt: Showing chemical card for 4-hydroxy ketorolac (CFc000041080)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:54 UTC

Chemfont ID

CFc000041080

Molecule Identification

Common Name

4-hydroxy ketorolac

Definition

804

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxyketorolac	HMDB

Chemical Formula

C₁₅H₁₃NO₄

Average Molecular Weight

271.268

Monoisotopic Molecular Weight

271.084457909

IUPAC Name

5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Traditional Name

5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H13NO4/c17-10-3-1-9(2-4-10)14(18)13-6-5-12-11(15(19)20)7-8-16(12)13/h1-6,11,17H,7-8H2,(H,19,20)

InChI Key

PIQMOWBWPFGZMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzoyl
Pyrrolizine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060647)

Organ

Kidney (HMDB: HMDB0060647)
Liver (HMDB: HMDB0060647)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060647)

Cellular substructure

Cytoplasm (HMDB: HMDB0060647)

Source

Endogenous

Endogenous (HMDB: HMDB0060647)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	2.44	ALOGPS
logP	1.98	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.18 m³·mol⁻¹	ChemAxon
Polarizability	27.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060647

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082630

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy ketorolac (CFc000041080)

MOL for CFc000041080 (4-hydroxy ketorolac)

3D MOL for CFc000041080 (4-hydroxy ketorolac)

3D SDF for CFc000041080 (4-hydroxy ketorolac)

3D-SDF for CFc000041080 (4-hydroxy ketorolac)

PDB for CFc000041080 (4-hydroxy ketorolac)

3D PDB for CFc000041080 (4-hydroxy ketorolac)

SMILES for CFc000041080 (4-hydroxy ketorolac)

INCHI for CFc000041080 (4-hydroxy ketorolac)

Structure for CFc000041080 (4-hydroxy ketorolac)

3D Structure for CFc000041080 (4-hydroxy ketorolac)