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Showing metabocard for Isopropylbenzene (HMDB0034029)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:48:15 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034029
Secondary Accession Numbers
  • HMDB34029
Metabolite Identification
Common NameIsopropylbenzene
DescriptionIsopropylbenzene, also known as 2-phenylpropane or benzene, isopropyl, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Isopropylbenzene is found, on average, in the highest concentration within ceylon cinnamons and gingers. Isopropylbenzene has also been detected, but not quantified, in several different foods, such as celery stalks, cumins , herbs and spices, and sweet cherries. Isopropylbenzene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Isopropylbenzene is a component of petroleum destillates. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are also irritating to the skin. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Treatment is mainly symptomatic and supportive. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034029 (Isopropylbenzene)

  Mrv1652303202019012D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    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
    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    2.0625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0034029 (Isopropylbenzene)

HMDB0034029
     RDKit          3D
Isopropylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0422   -0.7651   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.4001    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.7645    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1493    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9164    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.7233    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2909   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.0871   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.8706   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0681   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.6394   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.0122   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.2580    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.4008    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.3652    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.3353    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.7345    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.3539    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.4142   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    1.8757   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.4797   -1.1159 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0034029 (Isopropylbenzene)

  Mrv1652303202019012D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    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
    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    2.0625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034029

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHI_KEY>
RWGFKTVRMDUZSP-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.817769418826202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-yl)benzene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.218254966666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.2488

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cumene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034029 (Isopropylbenzene)

HMDB0034029
     RDKit          3D
Isopropylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0422   -0.7651   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.4001    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.7645    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1493    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9164    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.7233    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2909   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.0871   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.8706   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0681   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.6394   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.0122   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.2580    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.4008    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.3652    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.3353    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.7345    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.3539    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.4142   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    1.8757   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.4797   -1.1159 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0034029 (Isopropylbenzene)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    9                                                  
CONECT    9    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0034029 (Isopropylbenzene)

COMPND    HMDB0034029
HETATM    1  C1  UNL     1      -2.042  -0.765  -0.722  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.214  -0.400   0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.892   0.765   1.162  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.193  -0.149   0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.185  -0.916   0.716  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.527  -0.723   0.454  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.918   0.291  -0.398  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.947   1.087  -0.966  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.614   0.871  -0.685  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.152   0.068  -1.433  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.645  -1.639  -1.260  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.061  -1.012  -0.353  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.281  -1.258   1.187  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.375   1.401   0.364  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.736   0.365   1.762  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.244   1.335   1.828  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.925  -1.734   1.398  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.288  -1.354   0.904  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.980   0.414  -0.581  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.240   1.876  -1.627  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.176   1.480  -1.116  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
END
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SMILES for HMDB0034029 (Isopropylbenzene)

CC(C)C1=CC=CC=C1
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INCHI for HMDB0034029 (Isopropylbenzene)

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name(propan-2-yl)benzene
Traditional Namecumene
CAS Registry Number98-82-8
SMILES
CC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI KeyRWGFKTVRMDUZSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleBiological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-96.9 °CNot Available
Boiling Point152.00 to 153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.061 mg/mL at 25 °CNot Available
LogP3.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012268
KNApSAcK IDC00053958
Chemspider ID7128
KEGG Compound IDC14396
BioCyc IDCPD0-2360
BiGG IDNot Available
Wikipedia LinkCumene
METLIN IDNot Available
PubChem Compound7406
PDB IDNot Available
ChEBI ID34656
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Eaton RW, Timmis KN: Characterization of a plasmid-specified pathway for catabolism of isopropylbenzene in Pseudomonas putida RE204. J Bacteriol. 1986 Oct;168(1):123-31. [PubMed:3019995 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .