Showing metabocard for 2-Phenoxyethanol (MMDBc0033561)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:39 UTC
Update Date2022-08-31 22:36:45 UTC
Metabolite IDMMDBc0033561
Metabolite Identification
Common Name2-Phenoxyethanol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be2761198>


  Mrv1652303202019012D          

 10 10  0  0  0  0            999 V2000
    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be2761198>

HMDB0041607
     RDKit          3D
2-Phenoxyethanol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.9087    0.1813   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.4582   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.3856    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    0.6479    0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    0.1489    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.8285    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.3720    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.7649   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.4515   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -0.9858   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.6916   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -0.2374   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    1.5211   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    1.1718    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.5696    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.7261    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    0.9060    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.1040   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.3508   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -1.5750   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be2761198>


  Mrv1652303202019012D          

 10 10  0  0  0  0            999 V2000
    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033561

> <DATABASE_NAME>
MIME

> <SMILES>
OCCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.166

> <EXACT_MASS>
138.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.913745490860894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenoxyethan-1-ol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.1254725383333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173105114254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754109483823025

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
38.8135

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxyethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be2761198>

HMDB0041607
     RDKit          3D
2-Phenoxyethanol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.9087    0.1813   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.4582   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.3856    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    0.6479    0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    0.1489    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.8285    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.3720    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.7649   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.4515   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -0.9858   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.6916   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -0.2374   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    1.5211   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    1.1718    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.5696    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.7261    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    0.9060    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.1040   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.3508   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -1.5750   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x0000560be2761198>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    4    5   10                                                  
CONECT    9    6                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x0000560be2761198>

COMPND    HMDB0041607
HETATM    1  O1  UNL     1       3.909   0.181  -0.225  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.531   0.458  -0.325  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.867   0.386   1.028  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.545   0.648   0.956  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.569   0.149   0.405  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.785   0.828   0.608  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.968   0.372   0.073  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.009  -0.765  -0.679  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.852  -1.452  -0.897  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.653  -0.986  -0.353  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.343   0.692  -0.938  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.027  -0.237  -1.003  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.395   1.521  -0.672  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.371   1.172   1.651  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.141  -0.570   1.560  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.761   1.726   1.200  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.909   0.906   0.235  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.960  -1.104  -1.090  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.901  -2.351  -1.495  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.239  -1.575  -0.541  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for #<Metabolite:0x0000560be2761198>

OCCOC1=CC=CC=C1
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INCHI for #<Metabolite:0x0000560be2761198>

InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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SynonymsNot Available
Molecular FormulaC8H10O2
Average Mass138.166
Monoisotopic Mass138.068079562
IUPAC Name2-phenoxyethan-1-ol
Traditional Namephenoxyethanol
CAS Registry Number122-99-6
SMILES
OCCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyQCDWFXQBSFUVSP-UHFFFAOYSA-N