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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:15:54 UTC

Update Date

2021-09-26 23:03:52 UTC

HMDB ID

HMDB0251708

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione

Description

2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione, also known as BAETA or 2,2'-bis(aminoethyl)ether-N,N,n',n'-tetraacetic acid, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 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

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

HMDB0251708
     RDKit          3D
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3...
 43 42  0  0  0  0  0  0  0  0999 V2000
    0.8397   -1.8213   -2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.1518   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.1518   -2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.4762   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.6260    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.7056    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.9310    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.3139    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.4763    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.2270    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.2551    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.4800   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.8810   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -2.6915   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.2984   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.6509    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    2.1580   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    1.4305   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    3.4273   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.1759    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.4461    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -0.9346    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    0.7421    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.0602   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.4936   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -2.5454   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.4508    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0704   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4558    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.0243    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.0427    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.5254    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -1.3036    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.0195    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -0.4736    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    0.0082   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   -3.2509   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    2.2139    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    1.8811    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    4.0520   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.1431    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -1.5917   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.5134    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
M  END


  Mrv1652309112111162D          

 23 22  0  0  0  0            999 V2000
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  1 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251708

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CCOCCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
SLVOVFVZZFUEAS-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O9

> <MOLECULAR_WEIGHT>
336.297

> <EXACT_MASS>
336.116880232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.93241613167428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-7.71003926800362

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.353538183709836

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8994616036679126

> <JCHEM_PKA_STRONGEST_BASIC>
8.074799585130371

> <JCHEM_POLAR_SURFACE_AREA>
164.91

> <JCHEM_REFRACTIVITY>
73.3891

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baeta

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251708
     RDKit          3D
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3...
 43 42  0  0  0  0  0  0  0  0999 V2000
    0.8397   -1.8213   -2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.1518   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.1518   -2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.4762   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.6260    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.7056    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.9310    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.3139    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.4763    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.2270    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.2551    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.4800   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.8810   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -2.6915   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.2984   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.6509    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    2.1580   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    1.4305   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    3.4273   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.1759    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.4461    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -0.9346    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    0.7421    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.0602   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.4936   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -2.5454   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.4508    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0704   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4558    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.0243    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.0427    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.5254    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -1.3036    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.0195    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -0.4736    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    0.0082   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   -3.2509   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    2.2139    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    1.8811    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    4.0520   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.1431    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -1.5917   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.5134    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      17.242   8.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.241   7.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   8.415   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.240   8.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   9.955   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.574  10.725   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.906  10.725   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      19.909   8.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.909   9.955   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.243  10.725   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.576  10.725   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0251708
HETATM    1  O1  UNL     1       0.840  -1.821  -2.726  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.648  -1.152  -2.040  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.387  -0.152  -2.602  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.787  -1.476  -0.572  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.683  -0.626   0.108  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.360   0.706   0.280  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.265   0.931   1.289  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.112   0.314   0.920  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.933   0.476   1.800  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.160  -0.227   1.337  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.629   0.255   0.036  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.831  -0.480  -0.341  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.507  -1.881  -0.678  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.461  -2.691  -0.906  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.210  -2.298  -0.745  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.938   1.651   0.078  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.219   2.158  -1.278  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.955   1.430  -2.268  1.00  0.00           O  
HETATM   19  O7  UNL     1      -3.773   3.427  -1.493  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.920  -1.176   0.467  1.00  0.00           C  
HETATM   21  C12 UNL     1       4.855  -0.446   1.282  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.013  -0.935   1.447  1.00  0.00           O  
HETATM   23  O9  UNL     1       4.591   0.742   1.899  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.377  -0.060  -2.471  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.799  -1.494  -0.098  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.161  -2.545  -0.485  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.182   1.451   0.381  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.868   1.070  -0.718  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.652   0.456   2.243  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.134   2.024   1.463  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.620  -0.043   2.755  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.102   1.525   2.104  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.005  -1.304   1.285  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.014  -0.020   2.039  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.560  -0.474   0.517  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.286   0.008  -1.204  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.965  -3.251  -1.043  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.042   2.214   0.436  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.830   1.881   0.706  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.932   4.052  -0.721  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.680  -2.143   1.040  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.423  -1.592  -0.463  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.233   1.513   1.771  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6   20
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   16
CONECT   12   13   35   36
CONECT   13   14   14   15
CONECT   15   37
CONECT   16   17   38   39
CONECT   17   18   18   19
CONECT   19   40
CONECT   20   21   41   42
CONECT   21   22   22   23
CONECT   23   43
END

HMDB0251708
     RDKit          3D
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3...
 43 42  0  0  0  0  0  0  0  0999 V2000
    0.8397   -1.8213   -2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.1518   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.1518   -2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.4762   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.6260    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.7056    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.9310    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.3139    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.4763    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.2270    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.2551    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.4800   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.8810   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -2.6915   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.2984   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.6509    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    2.1580   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    1.4305   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    3.4273   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.1759    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.4461    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -0.9346    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    0.7421    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.0602   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.4936   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -2.5454   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.4508    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.0704   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4558    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.0243    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.0427    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.5254    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -1.3036    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.0195    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -0.4736    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    0.0082   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   -3.2509   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    2.2139    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    1.8811    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    4.0520   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.1431    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -1.5917   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.5134    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,2'-Bis(aminoethyl)ether-N,N,n',n'-tetraacetic acid	MeSH
BAETA	MeSH
BAETA, tetrasodium salt	MeSH

Chemical Formula

C₁₂H₂₀N₂O₉

Average Molecular Weight

336.297

Monoisotopic Molecular Weight

336.116880232

IUPAC Name

2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid

Traditional Name

baeta

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCOCCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

InChI Key

SLVOVFVZZFUEAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Dialkyl ether
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-1.1	ALOGPS
logP	-7.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.91 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	73.39 m³·mol⁻¹	ChemAxon
Polarizability	31.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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]+	175.897	30932474
DeepCCS	[M-H]-	173.539	30932474
DeepCCS	[M-2H]-	206.425	30932474
DeepCCS	[M+Na]+	181.99	30932474
AllCCS	[M+H]+	171.3	32859911
AllCCS	[M+H-H2O]+	168.9	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.3	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione	OC(=O)CN(CCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	3195.7	Standard polar	33892256
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione	OC(=O)CN(CCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	2214.0	Standard non polar	33892256
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione	OC(=O)CN(CCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	2729.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2910000000-c58294c89802e9935820	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-04	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 - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 10V, Positive-QTOF	splash10-00kr-0019000000-cca04a6ba81d1cc3ebf1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 20V, Positive-QTOF	splash10-0300-0966000000-7394306b4b0bcc2e3cdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 40V, Positive-QTOF	splash10-00di-9300000000-72e592080dce5364ad72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 10V, Negative-QTOF	splash10-014r-0059000000-9c5c98860dd0601e5f7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 20V, Negative-QTOF	splash10-00dj-0090000000-313c11cad4a9df85dea1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione 40V, Negative-QTOF	splash10-0a4l-8900000000-9568b6cd9036f4142d69	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13540

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

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 ]

Showing metabocard for 2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione (HMDB0251708)

MOL for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

3D MOL for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

3D SDF for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

3D-SDF for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

PDB for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

3D PDB for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

SMILES for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

INCHI for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

Structure for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

3D Structure for HMDB0251708 (2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra