Mrv0541 08291401542D          

 24 29  0  0  0  0            999 V2000
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    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 15  5  2  0  0  0  0
 15 13  1  0  0  0  0
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 21 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003181

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(=C1)C=C1C=CC3=CC4=CC=CC=C4C4=C3C1=C2C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H

> <INCHI_KEY>
TUGYIJVAYAHHHM-UHFFFAOYSA-N

> <FORMULA>
C24H14

> <MOLECULAR_WEIGHT>
302.368

> <EXACT_MASS>
302.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.479539235307485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[10.10.2.0²,⁷.0⁹,²³.0¹⁴,¹⁹.0²⁰,²⁴]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
6.2628809940000005

> <ALOGPS_LOGS>
-8.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
99.62299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacyclo[10.10.2.0²,⁷.0⁹,²³.0¹⁴,¹⁹.0²⁰,²⁴]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4221

> <NAME>
Dibenzo(a,i)pyrene

> <CAS>
189-55-9

> <SYNONYMS>
1,2,3,4-Dibenzpyrene; 1,2,9,10-Dibenzopyrene; 1,2:3,4-Dibenzopyrene; 1,2:9,10-Dibenzopyrene; 2,3:4,5-Dibenzopyrene; 4,5,6,7-Dibenzpyrene; Benzo(rst)pentaphene; DBP; Dibenzo (a,i) pyrene; Dibenzo pyrene; Dibenzo(a,d)pyrene; Dibenzo(d,e,f,p)chrysene; Dibenzopyrene; Dibenzo[<i>a</i>,<i>i</i>]pyrene; Dibenzo[def,p]chrysene; Dibenz[a,i]pyrene; Naphtho[1,2,3,4-pqr]tetraphene

> <TYPES>
Organic Compound; Metabolite; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

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