Identification

PhytoHub ID
PHUB001793
Name
2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
210.185
Monoisotopic Mass
210.052823422
Chemical Formula
C10H10O5
IUPAC Name
4-(1-carboxyethyl)-2-hydroxybenzoic acid
InChI Key
GEEHXFLAKPWXJJ-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H10O5/c1-5(9(12)13)6-2-3-7(10(14)15)8(11)4-6/h2-5,11H,1H3,(H,12,13)(H,14,15)
SMILES
CC(C(O)=O)C1=CC=C(C(O)=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.53e+00 g/l
LogS (ALOGPS)
-2.14
LogP (ALOGPS)
1.62
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
94.83000000000001
Refractivity
51.1772
Polarizability
19.897906076739506
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-6.297057162672694
pKa (strongest acidic)
2.689858297991086
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
CarvacrolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Carvacrol 2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-olNot AvailableNot AvailableNot AvailableC10H10O5210.052823422
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