ChemFOnt: Showing chemical card for Oxidized-adrenal-ferredoxin (CFc000042927)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:42 UTC

Chemfont ID

CFc000042927

Molecule Identification

Common Name

Oxidized-adrenal-ferredoxin

Definition

Oxidized-adrenal-ferredoxin, also known as Epinephrine racemic or Racepinefrine, is classified as a member of the Catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Oxidized-adrenal-ferredoxin is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Adrenaline	ChEBI
(+-)-Epinephrine	ChEBI
2-(Methylamino)-1-(3,4-dihydroxyphenyl)ethanol	ChEBI
DL-Adrenaline	ChEBI
Epinephrine racemic	ChEBI
Racepinefrina	ChEBI
Racepinefrine	ChEBI
Racepinefrinum	ChEBI
Epinephrine, racemic mixture	HMDB
Hydrochloride, racepinephrine	HMDB
Mixture epinephrine, racemic	HMDB
Adrenaline, racemic mixture	HMDB
Micronefrin	HMDB
Mixture adrenaline, racemic	HMDB
Racemic mixture adrenaline	HMDB
Racepinephrine	HMDB
Vaponefrin	HMDB
Adrenaline, racemic	HMDB
Bird brand OF racepinefrine hydrochloride	HMDB
Epinephrine hydrochloride, racemic mixture	HMDB
Racemic adrenaline	HMDB
Racemic mixture epinephrine	HMDB
Adrenaline hydrochloride, racemic mixture	HMDB
Epinephrine, racemic	HMDB
Micronephrine	HMDB
Racemic epinephrine	HMDB
Racepinephrine hydrochloride	HMDB

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.2044

Monoisotopic Molecular Weight

183.089543287

IUPAC Name

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

Traditional Name

(+-)-adrenaline

CAS Registry Number

329-65-7

SMILES

CNCC(O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3

InChI Key

UCTWMZQNUQWSLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Aromatic alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

catecholamine (CHEBI:33568 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062515)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.6 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-0.43	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.23 m³·mol⁻¹	ChemAxon
Polarizability	18.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062515

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epinephrine

METLIN ID

Not Available

PubChem Compound

838

PDB ID

Not Available

ChEBI ID

33568

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Oxidized-adrenal-ferredoxin (CFc000042927)

MOL for CFc000042927 (Oxidized-adrenal-ferredoxin)

3D MOL for CFc000042927 (Oxidized-adrenal-ferredoxin)

3D SDF for CFc000042927 (Oxidized-adrenal-ferredoxin)

3D-SDF for CFc000042927 (Oxidized-adrenal-ferredoxin)

PDB for CFc000042927 (Oxidized-adrenal-ferredoxin)

3D PDB for CFc000042927 (Oxidized-adrenal-ferredoxin)

SMILES for CFc000042927 (Oxidized-adrenal-ferredoxin)

INCHI for CFc000042927 (Oxidized-adrenal-ferredoxin)

Structure for CFc000042927 (Oxidized-adrenal-ferredoxin)

3D Structure for CFc000042927 (Oxidized-adrenal-ferredoxin)