Hmdb loader

Showing metabocard for 2-Phenoxyethanol (HMDB0041607)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:18:00 UTC
Update Date2023-02-21 17:28:52 UTC
HMDB IDHMDB0041607
Secondary Accession Numbers
  • HMDB41607
Metabolite Identification
Common Name2-Phenoxyethanol
Description2-Phenoxyethanol, also known as phenoxytol or phenyl cellosolve, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on 2-Phenoxyethanol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041607 (2-Phenoxyethanol)

  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
Download

3D MOL for HMDB0041607 (2-Phenoxyethanol)

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
Download

3D SDF for HMDB0041607 (2-Phenoxyethanol)

  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>
HMDB0041607

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0041607 (2-Phenoxyethanol)

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
Download

PDB for HMDB0041607 (2-Phenoxyethanol)

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
Download

3D PDB for HMDB0041607 (2-Phenoxyethanol)

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
Download

SMILES for HMDB0041607 (2-Phenoxyethanol)

OCCOC1=CC=CC=C1
Download

INCHI for HMDB0041607 (2-Phenoxyethanol)

InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H10O2
Average Molecular Weight138.166
Monoisotopic Molecular Weight138.068079562
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
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
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point11-13 °CNot Available
Boiling Point237.00 to 238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility26700 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.160The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11304
Phenol Explorer Compound IDNot Available
FooDB IDFDB021762
KNApSAcK IDC00055732
Chemspider ID13848467
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenoxyethanol
METLIN IDNot Available
PubChem Compound31236
PDB ID268
ChEBI ID64275
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .