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Showing metabocard for 2-Isopropoxyethanol (HMDB0245182)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:43 UTC
Update Date2021-09-26 22:53:30 UTC
HMDB IDHMDB0245182
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Isopropoxyethanol
Description2-Isopropoxyethanol, also known as isopropyl oxitol or isopropylethanediol, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on 2-Isopropoxyethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-isopropoxyethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Isopropoxyethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245182 (2-Isopropoxyethanol)


  Mrv1572004191604362D          

  7  6  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0245182 (2-Isopropoxyethanol)

HMDB0245182
     RDKit          3D
2-Isopropoxyethanol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.8513    0.8890    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.1581   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -0.9571   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -0.4032    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.1234   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.4861    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.0466   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.9555    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.5225    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.8253    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.8952   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -0.8437   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9512   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.9164   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.2158   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.1518   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.2409    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -1.5937    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.9126    0.1631 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0245182 (2-Isopropoxyethanol)


  Mrv1572004191604362D          

  7  6  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245182

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
HCGFUIQPSOCUHI-UHFFFAOYSA-N

> <FORMULA>
C5H12O2

> <MOLECULAR_WEIGHT>
104.149

> <EXACT_MASS>
104.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.091522661296496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yloxy)ethan-1-ol

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.2078304023333332

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120637638344682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746033096988036

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
28.472199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropoxyethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245182 (2-Isopropoxyethanol)

HMDB0245182
     RDKit          3D
2-Isopropoxyethanol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.8513    0.8890    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.1581   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -0.9571   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -0.4032    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.1234   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.4861    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.0466   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.9555    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.5225    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.8253    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.8952   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -0.8437   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9512   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.9164   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.2158   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.1518   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.2409    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -1.5937    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.9126    0.1631 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0245182 (2-Isopropoxyethanol)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0245182 (2-Isopropoxyethanol)

COMPND    HMDB0245182
HETATM    1  C1  UNL     1      -1.851   0.889   0.851  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.132   0.158  -0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.948  -0.957  -0.837  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.020  -0.403   0.320  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.168   0.123  -0.273  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.420  -0.486   0.318  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.557   0.047  -0.280  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.546   1.956   0.841  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.583   0.523   1.883  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.955   0.825   0.791  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.808   0.895  -1.007  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.883  -0.844  -1.959  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.499  -1.951  -0.627  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.010  -0.916  -0.527  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.247   1.216  -0.148  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.135  -0.152  -1.342  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.497  -0.241   1.414  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.413  -1.594   0.272  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.758   0.913   0.163  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19
END
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SMILES for HMDB0245182 (2-Isopropoxyethanol)

CC(C)OCCO
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INCHI for HMDB0245182 (2-Isopropoxyethanol)

InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IsopropoxyethanolHMDB
Isopropyl oxitolHMDB
IsopropylethanediolHMDB
Chemical FormulaC5H12O2
Average Molecular Weight104.149
Monoisotopic Molecular Weight104.083729626
IUPAC Name2-(propan-2-yloxy)ethan-1-ol
Traditional Name2-isopropoxyethanol
CAS Registry NumberNot Available
SMILES
CC(C)OCCO
InChI Identifier
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
InChI KeyHCGFUIQPSOCUHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.06ALOGPS
logP0.21ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.47 m³·mol⁻¹ChemAxon
Polarizability12.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.24930932474
DeepCCS[M-H]-126.43430932474
DeepCCS[M-2H]-162.85330932474
DeepCCS[M+Na]+137.78630932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-IsopropoxyethanolCC(C)OCCO1365.1Standard polar33892256
2-IsopropoxyethanolCC(C)OCCO757.9Standard non polar33892256
2-IsopropoxyethanolCC(C)OCCO762.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropoxyethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c25462f35e184eecee772021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropoxyethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropoxyethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropoxyethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 10V, Positive-QTOFsplash10-0a4i-3900000000-633cd49cf068b546265a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 20V, Positive-QTOFsplash10-08fr-9200000000-5c32df2b8130ae590a482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 40V, Positive-QTOFsplash10-0006-9000000000-880b0bfb70cdf3f06b362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 10V, Negative-QTOFsplash10-0udi-3900000000-9cb63b0c6e6bec5580162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 20V, Negative-QTOFsplash10-0zfr-9500000000-55461b37509421c5233e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 40V, Negative-QTOFsplash10-0a4i-9000000000-03895a3b2450057f2e692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 10V, Positive-QTOFsplash10-0007-9000000000-c75eadfa12fb98f539a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 20V, Positive-QTOFsplash10-0005-9000000000-2fe874a9e887d4f5b1992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 40V, Positive-QTOFsplash10-0006-9000000000-db674b5923820c8cd4c92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 10V, Negative-QTOFsplash10-0a4i-9100000000-e9f5d0edfa0bd5b319862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 20V, Negative-QTOFsplash10-0a4i-9000000000-8c811f2f6d548db65ac12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropoxyethanol 40V, Negative-QTOFsplash10-0a4i-9000000000-f8d77a471f12e8540b592021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7996
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]