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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:04:10 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037810

Secondary Accession Numbers

HMDB37810

Metabolite Identification

Common Name

4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione

Description

4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione belongs to the class of organic compounds known as pyridoacridines. Pyridoacridines are compounds containing a pyridoacridine ring system, which consists of a pyridine fused to an acridine. Based on a literature review very few articles have been published on 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061310012D          

 26 30  0  0  0  0            999 V2000
    6.4302   -1.2375    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
    5.7158   -1.6500    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
    6.4302   -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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868   -1.6500    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
    5.7158    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
M  END

HMDB0037810
     RDKit          3D
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
 36 40  0  0  0  0  0  0  0  0999 V2000
    2.1846   -2.6398   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5037   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.7848   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.3184   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.5506   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0362   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.3083   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.8727   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -2.4644   -1.5220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -0.1563   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743    1.0940    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.6757    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.9446    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4547    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.5963    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.7015    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.1958    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.4620    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.0177    0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.3282    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    0.8922    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.4835    1.2092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    0.2266    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.0265   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -1.5911   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.9245   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -2.2905   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.9801   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897   -0.6286   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    1.6600    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.6683    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    2.1718    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.9839    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    0.6806    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.5836   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.5772   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
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 25 26  2  0
 26  2  1  0
 18  3  1  0
 26 20  1  0
 16  5  2  0
 13  7  1  0
  4 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 19 33  1  0
 23 34  1  0
 24 35  1  0
 25 36  1  0
M  END

  Mrv0541 05061310012D          

 26 30  0  0  0  0            999 V2000
    6.4302   -1.2375    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
    5.7158   -1.6500    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
    6.4302   -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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868   -1.6500    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
    5.7158    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037810

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC2=C1NC1=CC3=C(NC4=C(C=CC=C4Cl)C3=O)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)

> <INCHI_KEY>
BFEJTCHFLJECJN-UHFFFAOYSA-N

> <FORMULA>
C20H10Cl2N2O2

> <MOLECULAR_WEIGHT>
381.212

> <EXACT_MASS>
380.011932988

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06278218857226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dichloro-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
7.633401161999999

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.015553920423347

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.277680650965674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5084260164926926

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
101.67499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dichloro-5,12-dihydro-5,12-diazapentacene-7,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037810
     RDKit          3D
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
 36 40  0  0  0  0  0  0  0  0999 V2000
    2.1846   -2.6398   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5037   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.7848   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.3184   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.5506   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0362   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.3083   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.8727   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -2.4644   -1.5220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -0.1563   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743    1.0940    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.6757    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.9446    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4547    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.5963    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.7015    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.1958    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.4620    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.0177    0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.3282    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    0.8922    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.4835    1.2092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    0.2266    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.0265   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -1.5911   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.9245   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -2.2905   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.9801   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7718    1.6600    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.6683    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    2.1718    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9260    0.6806    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.5836   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.5772   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 18  3  1  0
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 16  5  2  0
 13  7  1  0
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 19 33  1  0
 23 34  1  0
 24 35  1  0
 25 36  1  0
M  END

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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      10.669   1.540   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       0.000  -4.620   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7   11   16                                                       
CONECT    8   12   15                                                       
CONECT    9    3   17   19                                                  
CONECT   10    4   18   20                                                  
CONECT   11    7   15   19                                                  
CONECT   12    8   16   20                                                  
CONECT   13    5   17   21                                                  
CONECT   14    6   18   22                                                  
CONECT   15    8   11   23                                                  
CONECT   16    7   12   24                                                  
CONECT   17    9   13   23                                                  
CONECT   18   10   14   24                                                  
CONECT   19    9   11   25                                                  
CONECT   20   10   12   26                                                  
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15   17                                                       
CONECT   24   16   18                                                       
CONECT   25   19                                                            
CONECT   26   20                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0037810
HETATM    1  O1  UNL     1       2.185  -2.640  -1.251  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.273  -1.504  -0.731  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.129  -0.785  -0.461  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.114  -1.318  -0.765  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.222  -0.551  -0.471  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.452  -1.036  -0.752  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.563  -0.308  -0.477  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.795  -0.873  -0.794  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -4.902  -2.464  -1.522  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -5.943  -0.156  -0.526  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.874   1.094   0.046  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.666   1.676   0.370  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.509   0.945   0.095  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.264   1.455   0.388  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.167   2.596   0.911  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.136   0.701   0.102  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.120   1.196   0.389  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.254   0.462   0.112  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.441   1.018   0.423  1.00  0.00           N  
HETATM   20  C15 UNL     1       3.558   0.328   0.165  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.788   0.892   0.482  1.00  0.00           C  
HETATM   22 CL2  UNL     1       4.884   2.483   1.209  1.00  0.00          CL  
HETATM   23  C17 UNL     1       5.972   0.227   0.238  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.884  -1.026  -0.335  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.666  -1.591  -0.652  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.481  -0.925  -0.408  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.181  -2.291  -1.209  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.502  -1.980  -1.183  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.890  -0.629  -0.787  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.772   1.660   0.258  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.607   2.668   0.823  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.168   2.172   0.834  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.460   1.984   0.862  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.926   0.681   0.492  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.788  -1.584  -0.543  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.583  -2.577  -1.104  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4    4   18
CONECT    4    5   27
CONECT    5    6   16   16
CONECT    6    7   28
CONECT    7    8    8   13
CONECT    8    9   10
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   18   32
CONECT   18   19
CONECT   19   20   33
CONECT   20   21   21   26
CONECT   21   22   23
CONECT   23   24   24   34
CONECT   24   25   35
CONECT   25   26   26   36
END

HMDB0037810
     RDKit          3D
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
 36 40  0  0  0  0  0  0  0  0999 V2000
    2.1846   -2.6398   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5037   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.7848   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.3184   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.5506   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0362   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.3083   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.8727   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -2.4644   -1.5220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -0.1563   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743    1.0940    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.6757    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.9446    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4547    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.5963    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.7015    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.1958    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.4620    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.0177    0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.3282    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    0.8922    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.4835    1.2092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    0.2266    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.0265   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -1.5911   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.9245   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -2.2905   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.9801   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897   -0.6286   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    1.6600    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.6683    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    2.1718    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.9839    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    0.6806    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.5836   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.5772   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 18  3  1  0
 26 20  1  0
 16  5  2  0
 13  7  1  0
  4 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 19 33  1  0
 23 34  1  0
 24 35  1  0
 25 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,11 DCQA	HMDB
4,11-dichloro Quinacridone	HMDB
4,11-dichloro-5,12-dihydroquino(2,3-b)Acridine-7,14-dione	HMDB
4,11-dichloro-Quinacridone	HMDB

Chemical Formula

C₂₀H₁₀Cl₂N₂O₂

Average Molecular Weight

381.212

Monoisotopic Molecular Weight

380.011932988

IUPAC Name

4,11-dichloro-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

Traditional Name

4,11-dichloro-5,12-dihydro-5,12-diazapentacene-7,14-dione

CAS Registry Number

3089-16-5

SMILES

ClC1=CC=CC2=C1NC1=CC3=C(NC4=C(C=CC=C4Cl)C3=O)C=C1C2=O

InChI Identifier

InChI=1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)

InChI Key

BFEJTCHFLJECJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoacridines. Pyridoacridines are compounds containing a pyridoacridine ring system, which consists of a pyridine fused to an acridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Pyridoacridines

Alternative Parents

Substituents

Pyridoacridine
Acridone
Dihydroquinolone
Chloroquinoline
Haloquinoline
Dihydroquinoline
Aryl chloride
Aryl halide
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037810)
Cell membrane (HMDB: HMDB0037810)

Source

Exogenous

Exogenous (HMDB: HMDB0037810)

Food

Food (HMDB: HMDB0037810)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037810)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0037810)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.005 g/L	ALOGPS
logP	5.19	ALOGPS
logP	7.63	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.28	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.68 m³·mol⁻¹	ChemAxon
Polarizability	38.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.46	30932474
DeepCCS	[M-H]-	179.102	30932474
DeepCCS	[M-2H]-	212.912	30932474
DeepCCS	[M+Na]+	188.139	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	169.7	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	166.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione	ClC1=CC=CC2=C1NC1=CC3=C(NC4=C(C=CC=C4Cl)C3=O)C=C1C2=O	4420.1	Standard polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione	ClC1=CC=CC2=C1NC1=CC3=C(NC4=C(C=CC=C4Cl)C3=O)C=C1C2=O	3291.1	Standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione	ClC1=CC=CC2=C1NC1=CC3=C(NC4=C(C=CC=C4Cl)C3=O)C=C1C2=O	4160.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,1TMS,isomer #1	C[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)[NH]C1=C(Cl)C=CC=C1C3=O	3918.5	Semi standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,1TMS,isomer #1	C[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)[NH]C1=C(Cl)C=CC=C1C3=O	3462.9	Standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,2TMS,isomer #1	C[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)N([Si](C)(C)C)C1=C(Cl)C=CC=C1C3=O	3951.5	Semi standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,2TMS,isomer #1	C[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)N([Si](C)(C)C)C1=C(Cl)C=CC=C1C3=O	3545.5	Standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)[NH]C1=C(Cl)C=CC=C1C3=O	4042.3	Semi standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)[NH]C1=C(Cl)C=CC=C1C3=O	3624.9	Standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)N([Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC=C1C3=O	4156.5	Semi standard non polar	33892256
4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=C(C=C2C(=O)C2=CC=CC(Cl)=C21)N([Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC=C1C3=O	3878.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0119000000-4c1e57144d0d98652743	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 10V, Positive-QTOF	splash10-001i-0009000000-b379c57700bea1fc1b37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 20V, Positive-QTOF	splash10-001i-0009000000-ed271c4314aeb25d0d75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 40V, Positive-QTOF	splash10-03di-0019000000-49d368f51e42cb650cfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 10V, Negative-QTOF	splash10-004i-0009000000-1344d8109aa74ac31907	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 20V, Negative-QTOF	splash10-004i-0009000000-1df48f64c2acfe0b3e91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 40V, Negative-QTOF	splash10-0fbc-0029000000-924820a3f1f59960b0c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 10V, Negative-QTOF	splash10-004i-0009000000-2647694bfe524089479c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 20V, Negative-QTOF	splash10-005c-4009000000-f7706321a0c45d466d39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 40V, Negative-QTOF	splash10-001i-9004000000-800e4ab54c4456cbc1de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 10V, Positive-QTOF	splash10-001i-0009000000-3c00f8283cdcd1688bb3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 20V, Positive-QTOF	splash10-001i-0009000000-3c00f8283cdcd1688bb3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione 40V, Positive-QTOF	splash10-0udj-0019000000-079655b4e10efd314621	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016955

KNApSAcK ID

Not Available

Chemspider ID

68998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76529

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione (HMDB0037810)

MOL for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

3D MOL for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

3D SDF for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

3D-SDF for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

PDB for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

3D PDB for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

SMILES for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

INCHI for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

Structure for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

3D Structure for HMDB0037810 (4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra