Showing metabocard for Cumene (MMDBc0047676)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:21 UTC
Update Date2024-04-30 20:28:38 UTC
Metabolite IDMMDBc0047676
Metabolite Identification
Common NameCumene
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fec974ead50>


  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 #<Metabolite:0x00007fec974ead50>

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 #<Metabolite:0x00007fec974ead50>


  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>
MMDBc0047676

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fec974ead50>

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 #<Metabolite:0x00007fec974ead50>

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 #<Metabolite:0x00007fec974ead50>

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 #<Metabolite:0x00007fec974ead50>

CC(C)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fec974ead50>

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
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Synonyms
ValueSource
(1-Methylethyl)benzeneChEBI
2-PhenylpropaneChEBI
CumolMeSH
(1-Methylethyl)-benzeneHMDB
(1-Methylethyl)benzene (cumene)HMDB
(Methylethyl)benzeneHMDB
(Propan-2-yl)benzeneHMDB
1-Methylethyl-benzeneHMDB
1-Methylethylbenzene, 9ciHMDB
2-FenilpropanoHMDB
2-Fenyl-propaanHMDB
2-Phenyl-propaneHMDB
Benzene, (1-methylethyl)-, oxidized, polyphenyl residuesHMDB
Benzene, (1-methylethyl)-, oxidized, sulfurized by-productsHMDB
Benzene, isopropylHMDB
Benzene,isopropyl cumolHMDB
CumeenHMDB
CumeneHMDB
CUMENE (cumene hydroperoxide (80-15-9))HMDB
I-propyl-benzeneHMDB
I-propylbenzeneHMDB
iso-Propylbenzene (cumene)HMDB
IsopropilbenzeneHMDB
Isopropyl-benzeneHMDB
Isopropyl-benzolHMDB
IsopropylbenzeenHMDB
IsopropylbenzenHMDB
IsopropylbenzolHMDB
Oxidized cumene polyphenyl residuesHMDB
Phenol bottomsHMDB
Polyphenyl residueHMDB
Propane, 2-phenylHMDB
Sulfurized by-product OF cumene oxidationHMDB
IsopropylbenzeneChEBI
Molecular FormulaC9H12
Average Mass120.1916
Monoisotopic Mass120.093900384
IUPAC Name(propan-2-yl)benzene
Traditional Namecumene
CAS Registry NumberNot Available
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