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Showing metabocard for Benzyl alcohol (HMDB0003119)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:34 UTC
Update Date2023-02-21 17:16:32 UTC
HMDB IDHMDB0003119
Secondary Accession Numbers
  • HMDB03119
Metabolite Identification
Common NameBenzyl alcohol
DescriptionBenzyl alcohol is a colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with Lidocaine injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutical aid, and in perfumery and flavoring. Benzyl Alcohol is an aromatic alcohol used in a wide variety of cosmetic formulations as a fragrance component, preservative, solvent, and viscosity-decreasing agent. Benzyl alcohol is metabolized to Benzoic Acid, which reacts with glycine and excreted as hippuric acid in the human body. Acceptable daily intakes were established by the World Health Organization at 5 mg/kg for Benzyl alcohol. No adverse effects of benzyl alcohol have been seen in chronic exposure animal studies using rats and mice. Effects of Benzyl Alcohol in chronic exposure animal studies are limited to reduced feed intake and reduced growth. Some differences have been noted in one reproductive toxicity study using mice, but these were limited to lower maternal body weights and decreased mean litter weights. Another study also noted that fetal weight was decreased compared to controls, but a third study showed no differences between control and benzyl alcohol-treated groups. Benzyl alcohol has been associated with an increased number of resorptions and malformations in hamsters, but there have been no reproductive or developmental toxicity findings in studies using mice and rats. Genotoxicity tests for benzyl alcohol are mostly negative, but there were some assays that were positive. Carcinogenicity studies, however, were negative. Clinical data indicates that benzyl alcohol can produce nonimmunologic contact urticaria and nonimmunologic immediate contact reactions, characterized by the appearance of wheals, erythema, and pruritis. 5% benzyl alcohol can elicit a reaction. Benzyl alcohol is not a sensitizer at 10%. Benzyl alcohol could be used safely at concentrations up to 5%, but that manufacturers should consider the nonimmunologic phenomena when using benzyl alcohol in cosmetic formulations designed for infants and children. Additionally, Benzyl alcohol is considered safe up to 10% for use in hair dyes. The limited body exposure, the duration of use, and the frequency of use are considered in concluding that the nonimmunologic reactions would not be a concern. Because of the wide variety of product types in which benzyl alcohol may be used, it is likely that inhalation may be a route of exposure. The available safety tests are not considered sufficient to support the safety of benzyl alcohol in formulations where inhalation is a route of exposure. Inhalation toxicity data are needed to complete the safety assessment of benzyl alcohol where inhalation can occur. (PMID:11766131 ).
Structure
Data?1676999792
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003119 (Benzyl alcohol)


  Mrv1652309272007342D          

  8  8  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0003119 (Benzyl alcohol)

HMDB0003119
     RDKit          3D
Benzyl alcohol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7666    0.0142    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.1918   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.1232   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.0830   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.1935   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0900    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.1129    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -1.2272    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.7755    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5990   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -1.2101   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.9507   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    2.1489   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    0.1998    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.9915    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.1980    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0003119 (Benzyl alcohol)


  Mrv1652309272007342D          

  8  8  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003119

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
WVDDGKGOMKODPV-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89124151494201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2058960486666668

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.019332111730257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7903441343291844

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0003119 (Benzyl alcohol)

HMDB0003119
     RDKit          3D
Benzyl alcohol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7666    0.0142    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.1918   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.1232   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.0830   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.1935   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0900    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.1129    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -1.2272    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.7755    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5990   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -1.2101   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.9507   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    2.1489   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    0.1998    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.9915    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.1980    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0003119 (Benzyl alcohol)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.084   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0003119 (Benzyl alcohol)

COMPND    HMDB0003119
HETATM    1  O1  UNL     1       2.767   0.014   0.641  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.009  -0.192  -0.533  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.552  -0.123  -0.237  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.115   1.083  -0.312  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.468   1.194  -0.045  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.215   0.090   0.311  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.546  -1.113   0.386  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.196  -1.227   0.120  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.376   0.776   1.171  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.210   0.599  -1.285  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.250  -1.210  -0.892  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.452   1.951  -0.588  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.996   2.149  -0.105  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.271   0.200   0.515  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.117  -1.991   0.665  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.307  -2.198   0.188  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for HMDB0003119 (Benzyl alcohol)

OCC1=CC=CC=C1
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INCHI for HMDB0003119 (Benzyl alcohol)

InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Hydroxymethyl)benzeneChEBI
Alcoholum benzylicumChEBI
Alcool benzyliqueChEBI
alpha-HydroxytolueneChEBI
alpha-ToluenolChEBI
Aromatic alcoholChEBI
BenzenecarbinolChEBI
BenzenemethanolChEBI
BenzylalkoholChEBI
Benzylic alcoholChEBI
HydroxymethylbenzeneChEBI
PhenylcarbinolChEBI
PhenylmethanolChEBI
Phenylmethyl alcoholChEBI
UlesfiaKegg
a-HydroxytolueneGenerator
Α-hydroxytolueneGenerator
a-ToluenolGenerator
Α-toluenolGenerator
Alcohol, benzylMeSH
.alpha.-hydroxytolueneHMDB
.alpha.-toluenolHMDB
Aromatic primary alcoholHMDB
BentalolHMDB
Benzal alcoholHMDB
BenzenmethanolHMDB
Benzoyl alcoholHMDB
Benzyl alkoholHMDB
Benzyl-alcoholHMDB
BenzylAlcoholHMDB
BenzylicumHMDB
Caswell no. 081FHMDB
EnzylalcoholHMDB
Euxyl K 100HMDB
HydroxytolueneHMDB
Itch-XHMDB
MBNHMDB
Methanol benzeneHMDB
PhenolcarbinolHMDB
PhenylcarbinolumHMDB
Sunmorl BK 20HMDB
TB 13gHMDB
Benzyl alcoholHMDB
BenzylalcoholHMDB
Chemical FormulaC7H8O
Average Molecular Weight108.1378
Monoisotopic Molecular Weight108.057514878
IUPAC Namephenylmethanol
Traditional Namebenzyl alcohol
CAS Registry Number100-51-6
SMILES
OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyWVDDGKGOMKODPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Benzyl alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15.2 °CNot Available
Boiling Point205.00 to 206.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility42.9 mg/mL at 25 °CNot Available
LogP1.10HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility26.8 g/LALOGPS
logP1.07ALOGPS
logP1.21ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.87 m³·mol⁻¹ChemAxon
Polarizability11.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.17731661259
DarkChem[M-H]-117.51731661259
DeepCCS[M+H]+121.85530932474
DeepCCS[M-H]-119.23730932474
DeepCCS[M-2H]-155.58330932474
DeepCCS[M+Na]+130.26830932474
AllCCS[M+H]+122.032859911
AllCCS[M+H-H2O]+117.032859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-126.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.85 minutes32390414
Predicted by Siyang on May 30, 202211.8323 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid59.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1564.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid432.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid145.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid271.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid443.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid457.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)149.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid953.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid344.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1135.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate459.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA297.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water98.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl alcoholOCC1=CC=CC=C11845.0Standard polar33892256
Benzyl alcoholOCC1=CC=CC=C11009.0Standard non polar33892256
Benzyl alcoholOCC1=CC=CC=C11021.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzyl alcohol,1TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C11158.3Semi standard non polar33892256
Benzyl alcohol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C11389.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Breath
  • 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
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified250 +/- 469.444 uMAdult (>18 years old)Both
Uremia		 details
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Uremia
  1. Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
Asthma
  1. Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDs
DrugBank IDDB06770
Phenol Explorer Compound IDNot Available
FooDB IDFDB008745
KNApSAcK IDC00029811
Chemspider ID13860335
KEGG Compound IDC03485
BioCyc IDBENZYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkBenzyl_Alcohol
METLIN IDNot Available
PubChem Compound244
PDB IDNot Available
ChEBI ID17987
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001651
References
Synthesis ReferenceXu, Hua-Long; Huang, Jing-Jing; Yang, Xin-Yan; Du, Jun-Ming; Shen, Jiang; Shen, Wei. Consecutive hydrogenation of methyl benzoate to non-chloride benzyl alcohol over K-MnO/g-Al2O3 and Cu/SiO2 catalysts. Huaxue Xuebao (2006), 64(16), 1615-1621.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
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