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Showing metabocard for 2-Isopropoxyphenol (HMDB0041804)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:40:05 UTC
Update Date2023-02-21 17:28:57 UTC
HMDB IDHMDB0041804
Secondary Accession Numbers
  • HMDB41804
Metabolite Identification
Common Name2-Isopropoxyphenol
Description2-Isopropoxyphenol, also known as phenol, 2-isopropoxy, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Isopropoxyphenol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-isopropoxyphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropoxyphenol.
Structure
Data?1677000537
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041804 (2-Isopropoxyphenol)

  Mrv1652304062013042D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041804 (2-Isopropoxyphenol)

HMDB0041804
     RDKit          3D
2-Isopropoxyphenol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.8315   -0.2460   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.1462    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.6274    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    0.5802   -0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.1084   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.1715    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -1.6023    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.7631   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    0.5155   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.9526   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    2.2594   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571    0.7694   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.6259   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.9550   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.1766    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.3618    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.7092    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.3333    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -1.8824    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -2.6231    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -1.0930   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    1.1750   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    2.8926   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0041804 (2-Isopropoxyphenol)

  Mrv1652304062013042D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041804

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3

> <INCHI_KEY>
ZNCUUYCDKVNVJH-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.550908608199833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yloxy)phenol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.285392208

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95130201225877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918909751522591

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
43.669500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041804 (2-Isopropoxyphenol)

HMDB0041804
     RDKit          3D
2-Isopropoxyphenol
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.8315   -0.2460   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.1462    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.6274    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    0.5802   -0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.1084   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.1715    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -1.6023    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.7631   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    0.5155   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.9526   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    2.2594   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571    0.7694   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.6259   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.9550   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.1766    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.3618    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.7092    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.3333    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -1.8824    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -2.6231    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -1.0930   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    1.1750   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    2.8926   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0041804 (2-Isopropoxyphenol)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2   11                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    8                                                            
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0041804 (2-Isopropoxyphenol)

COMPND    HMDB0041804
HETATM    1  C1  UNL     1      -2.832  -0.246  -0.680  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.741  -0.146   0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.407   0.627   1.540  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.638   0.580  -0.062  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.655   0.108  -0.155  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.024  -1.172   0.200  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.336  -1.602   0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.322  -0.763  -0.381  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.960   0.516  -0.738  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.665   0.953  -0.633  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.315   2.259  -1.001  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.057   0.769  -1.055  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.742  -0.626  -0.170  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.550  -0.955  -1.470  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.545  -1.177   0.700  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.491   0.362   1.601  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.373   1.709   1.322  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.915   0.333   2.473  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.324  -1.882   0.573  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.601  -2.623   0.379  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.344  -1.093  -0.469  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.750   1.175  -1.111  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.996   2.893  -1.345  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   23
END
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SMILES for HMDB0041804 (2-Isopropoxyphenol)

CC(C)OC1=CC=CC=C1O
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INCHI for HMDB0041804 (2-Isopropoxyphenol)

InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(1-Methylethoxy)phenolChEBI
O-IsopropoxyphenolChEBI
2-(1-Methylethoxy)-phenolHMDB
2-(Propan-2-yloxy)phenolHMDB
Phenol, 2-isopropoxyHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name2-(propan-2-yloxy)phenol
Traditional Name2-isopropoxyphenol
CAS Registry Number4812-20-8
SMILES
CC(C)OC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChI KeyZNCUUYCDKVNVJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point100 - 102 °CNot Available
Water SolubilityNot AvailableNot Available
LogP2.09Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111664
KNApSAcK IDNot Available
Chemspider ID19709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20949
PDB IDNot Available
ChEBI ID38547
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available