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Showing metabocard for 4-Hydroxybenzyl isothiocyanate (HMDB0032580)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:36 UTC
Update Date2023-02-21 17:22:24 UTC
HMDB IDHMDB0032580
Secondary Accession Numbers
  • HMDB32580
Metabolite Identification
Common Name4-Hydroxybenzyl isothiocyanate
Description4-Hydroxybenzyl isothiocyanate, also known as 4-(isothiocyanatomethyl)-phenol, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 4-Hydroxybenzyl isothiocyanate.
Structure
Data?1677000144
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)


  Mrv0541 05061306342D          

 11 11  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)

HMDB0032580
     RDKit          3D
4-Hydroxybenzyl isothiocyanate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.3309    0.8091    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.3337    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.9402   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.4366   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.6154   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.0863   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.3334    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.9306    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    2.5226    0.5029 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.1903    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.7231    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    1.5755   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    1.7729   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    0.9118   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.1577    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.9095   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -2.0149    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.2025    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)


  Mrv0541 05061306342D          

 11 11  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032580

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CN=C=S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2

> <INCHI_KEY>
ATKWJXUJUNLTFU-UHFFFAOYSA-N

> <FORMULA>
C8H7NOS

> <MOLECULAR_WEIGHT>
165.212

> <EXACT_MASS>
165.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.163202683081906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(isothiocyanatomethyl)phenol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.490557849666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480713457419611

> <JCHEM_PKA_STRONGEST_BASIC>
-4.638514892310456

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
47.9226

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(isothiocyanatomethyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)

HMDB0032580
     RDKit          3D
4-Hydroxybenzyl isothiocyanate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.3309    0.8091    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.3337    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.9402   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.4366   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.6154   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.0863   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.3334    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.9306    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    2.5226    0.5029 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.1903    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.7231    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    1.5755   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    1.7729   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    0.9118   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.1577    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.9095   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -2.0149    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.2025    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       2.667  -6.160   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    9   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    6                                                       
CONECT   10    8                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)

COMPND    HMDB0032580
HETATM    1  O1  UNL     1      -3.331   0.809   0.161  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.023   0.334   0.067  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.159   0.940  -0.821  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.130   0.437  -0.881  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.532  -0.615  -0.096  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.941  -1.086  -0.234  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.746  -0.333   0.717  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.697   0.931   0.624  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.920   2.523   0.503  1.00  0.00           S  
HETATM   10  C7  UNL     1      -0.367  -1.190   0.777  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.666  -0.723   0.875  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.688   1.575  -0.386  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.443   1.773  -1.456  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.807   0.912  -1.577  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.045  -2.158   0.035  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.262  -0.909  -1.278  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.060  -2.015   1.396  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.342  -1.202   1.574  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   11
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   10
CONECT    6    7   15   16
CONECT    7    8    8
CONECT    8    9    9
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)

OC1=CC=C(CN=C=S)C=C1
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INCHI for HMDB0032580 (4-Hydroxybenzyl isothiocyanate)

InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzyl isothiocyanic acidGenerator
4-(Isothiocyanatomethyl)-phenolHMDB
4-(Isothiocyanatomethyl)phenol, 9ciHMDB
Para-hydroxybenzyl isothiocyanateHMDB
4-Hydroxybenzyl isothiocyanateMeSH
Chemical FormulaC8H7NOS
Average Molecular Weight165.212
Monoisotopic Molecular Weight165.024834541
IUPAC Name4-(isothiocyanatomethyl)phenol
Traditional Name4-(isothiocyanatomethyl)phenol
CAS Registry Number2086-86-4
SMILES
OC1=CC=C(CN=C=S)C=C1
InChI Identifier
InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2
InChI KeyATKWJXUJUNLTFU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point42 °CNot Available
Boiling Point322.00 to 323.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1709 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.645 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.06ALOGPS
logP2.49ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.92 m³·mol⁻¹ChemAxon
Polarizability17.16 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]+136.04331661259
DarkChem[M-H]-131.84331661259
DeepCCS[M+H]+131.65130932474
DeepCCS[M-H]-128.20330932474
DeepCCS[M-2H]-165.58430932474
DeepCCS[M+Na]+141.12230932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.332859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-136.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzyl isothiocyanateOC1=CC=C(CN=C=S)C=C12958.9Standard polar33892256
4-Hydroxybenzyl isothiocyanateOC1=CC=C(CN=C=S)C=C11669.2Standard non polar33892256
4-Hydroxybenzyl isothiocyanateOC1=CC=C(CN=C=S)C=C11716.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzyl isothiocyanate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CN=C=S)C=C11643.7Semi standard non polar33892256
4-Hydroxybenzyl isothiocyanate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CN=C=S)C=C11912.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9700000000-ed6c0821383e6aaf17c12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzyl isothiocyanate GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8910000000-9e15c271d24ba00c0a882017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 10V, Positive-QTOFsplash10-066r-0900000000-ecb9fa85037643bccbb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 20V, Positive-QTOFsplash10-0a4i-0900000000-eda83711ea90e331e21c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 40V, Positive-QTOFsplash10-0a6r-9800000000-0508c3cc7c4b9572cda92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 10V, Negative-QTOFsplash10-03di-1900000000-73c3fe58a3631930a6972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 20V, Negative-QTOFsplash10-08fr-4900000000-39c239a325babc392c6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9100000000-cc10ee7d290594ce4ff42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 10V, Positive-QTOFsplash10-0a4i-1900000000-71db2992c882a1da41822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 20V, Positive-QTOFsplash10-0a6r-6900000000-2b405151e95ac0f422e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzyl isothiocyanate 40V, Positive-QTOFsplash10-056r-9500000000-33db1a288169aae281162021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010517
KNApSAcK IDNot Available
Chemspider ID141134
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160611
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632371
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.. .