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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:40:35 UTC

Update Date

2021-09-26 23:11:53 UTC

HMDB ID

HMDB0256318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluorododecanoic acid

Description

perfluorododecanoic acid, also known as C11F23CO2H or pfdoa, belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. Based on a literature review a significant number of articles have been published on perfluorododecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorododecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorododecanoic acid 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


  Mrv1652306031607182D          

 37 36  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    7.4467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 12  1  0  0  0  0
 35 12  1  0  0  0  0
 36  1  2  0  0  0  0
 37  1  1  0  0  0  0
M  END

HMDB0256318
     RDKit          3D
Perfluorododecanoic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.3499   -0.3359   -2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.2433   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    1.6176   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -0.5478   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062   -0.2921    0.4818 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -1.9002   -0.9447 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -0.1966   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.1295   -0.2446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.4504   -1.7975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -1.0607    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.3995    0.1921 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.9535    1.6353 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.6143    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.6534    1.6027 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.4209    2.1333 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.5214    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.3908   -0.9199 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.7436   -0.5312 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.0312    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.8414    1.8218 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.2894    1.2526 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1216   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.9256   -1.1738 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.2022   -0.5049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.5258    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4318    1.7818 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    1.6768    1.4809 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    0.8781    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.9389   -0.7146 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.3292    1.1880 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.2400   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.8587   -1.5172 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -1.1752    0.4119 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    0.3932   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.5328   -1.7708 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    1.3596   -2.0140 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    1.0687   -0.1759 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1463   -0.8606 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  3 38  1  0
M  END


  Mrv1652306031607182D          

 37 36  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    7.4467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 12  1  0  0  0  0
 35 12  1  0  0  0  0
 36  1  2  0  0  0  0
 37  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256318

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)

> <INCHI_KEY>
CXGONMQFMIYUJR-UHFFFAOYSA-N

> <FORMULA>
C12HF23O2

> <MOLECULAR_WEIGHT>
614.101

> <EXACT_MASS>
613.960927021

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.127446323707034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosafluorododecanoic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.915410067333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.197864674264985

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.33390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorododecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256318
     RDKit          3D
Perfluorododecanoic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.3499   -0.3359   -2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.2433   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    1.6176   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -0.5478   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062   -0.2921    0.4818 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -1.9002   -0.9447 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -0.1966   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.1295   -0.2446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.4504   -1.7975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -1.0607    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.3995    0.1921 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.9535    1.6353 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.6143    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.6534    1.6027 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.4209    2.1333 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.5214    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.3908   -0.9199 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.7436   -0.5312 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.0312    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.8414    1.8218 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.2894    1.2526 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1216   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.9256   -1.1738 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.2022   -0.5049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.5258    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4318    1.7818 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    1.6768    1.4809 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    0.8781    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.9389   -0.7146 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.3292    1.1880 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.2400   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.8587   -1.5172 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -1.1752    0.4119 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    0.3932   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.5328   -1.7708 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    1.3596   -2.0140 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    1.0687   -0.1759 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1463   -0.8606 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  3 38  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.700  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.010  14.670   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       2.516   4.771   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       5.184   3.231   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       3.286   6.105   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       5.954   4.565   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       4.056   7.438   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       6.724   5.898   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       4.826   8.772   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       7.494   7.232   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       5.596  10.106   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       8.264   8.566   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       6.366  11.439   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       9.034   9.899   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       7.136  12.773   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       9.804  11.233   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       7.906  14.107   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      10.574  12.567   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      10.780  16.004   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       8.676  15.440   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0      11.344  13.900   0.000  0.00  0.00           F+0
HETATM   36  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   13   14                                             
CONECT    3    2    4   15   16                                             
CONECT    4    3    5   17   18                                             
CONECT    5    4    6   19   20                                             
CONECT    6    5    7   21   22                                             
CONECT    7    6    8   23   24                                             
CONECT    8    7    9   25   26                                             
CONECT    9    8   10   27   28                                             
CONECT   10    9   11   29   30                                             
CONECT   11   10   12   31   32                                             
CONECT   12   11   33   34   35                                             
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0256318
HETATM    1  O1  UNL     1      -6.350  -0.336  -2.759  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.853   0.243  -1.762  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.899   1.618  -1.701  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.237  -0.548  -0.686  1.00  0.00           C  
HETATM    5  F1  UNL     1      -5.906  -0.292   0.482  1.00  0.00           F  
HETATM    6  F2  UNL     1      -5.345  -1.900  -0.945  1.00  0.00           F  
HETATM    7  C3  UNL     1      -3.743  -0.197  -0.540  1.00  0.00           C  
HETATM    8  F3  UNL     1      -3.673   1.129  -0.245  1.00  0.00           F  
HETATM    9  F4  UNL     1      -3.166  -0.450  -1.797  1.00  0.00           F  
HETATM   10  C4  UNL     1      -3.114  -1.061   0.524  1.00  0.00           C  
HETATM   11  F5  UNL     1      -3.200  -2.400   0.192  1.00  0.00           F  
HETATM   12  F6  UNL     1      -4.000  -0.954   1.635  1.00  0.00           F  
HETATM   13  C5  UNL     1      -1.806  -0.614   1.041  1.00  0.00           C  
HETATM   14  F7  UNL     1      -1.958   0.653   1.603  1.00  0.00           F  
HETATM   15  F8  UNL     1      -1.444  -1.421   2.133  1.00  0.00           F  
HETATM   16  C6  UNL     1      -0.677  -0.521   0.051  1.00  0.00           C  
HETATM   17  F9  UNL     1      -1.021   0.391  -0.920  1.00  0.00           F  
HETATM   18  F10 UNL     1      -0.400  -1.744  -0.531  1.00  0.00           F  
HETATM   19  C7  UNL     1       0.514   0.031   0.796  1.00  0.00           C  
HETATM   20  F11 UNL     1       0.811  -0.841   1.822  1.00  0.00           F  
HETATM   21  F12 UNL     1       0.173   1.289   1.253  1.00  0.00           F  
HETATM   22  C8  UNL     1       1.746   0.122  -0.090  1.00  0.00           C  
HETATM   23  F13 UNL     1       1.569   0.926  -1.174  1.00  0.00           F  
HETATM   24  F14 UNL     1       1.966  -1.202  -0.505  1.00  0.00           F  
HETATM   25  C9  UNL     1       2.872   0.526   0.804  1.00  0.00           C  
HETATM   26  F15 UNL     1       3.037  -0.432   1.782  1.00  0.00           F  
HETATM   27  F16 UNL     1       2.435   1.677   1.481  1.00  0.00           F  
HETATM   28  C10 UNL     1       4.155   0.878   0.163  1.00  0.00           C  
HETATM   29  F17 UNL     1       4.063   1.939  -0.715  1.00  0.00           F  
HETATM   30  F18 UNL     1       5.005   1.329   1.188  1.00  0.00           F  
HETATM   31  C11 UNL     1       4.899  -0.240  -0.505  1.00  0.00           C  
HETATM   32  F19 UNL     1       4.238  -0.859  -1.517  1.00  0.00           F  
HETATM   33  F20 UNL     1       5.361  -1.175   0.412  1.00  0.00           F  
HETATM   34  C12 UNL     1       6.152   0.393  -1.128  1.00  0.00           C  
HETATM   35  F21 UNL     1       6.918  -0.533  -1.771  1.00  0.00           F  
HETATM   36  F22 UNL     1       5.658   1.360  -2.014  1.00  0.00           F  
HETATM   37  F23 UNL     1       6.890   1.069  -0.176  1.00  0.00           F  
HETATM   38  H1  UNL     1      -5.671   2.146  -0.861  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   38
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12   13
CONECT   13   14   15   16
CONECT   16   17   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
CONECT   25   26   27   28
CONECT   28   29   30   31
CONECT   31   32   33   34
CONECT   34   35   36   37
END

HMDB0256318
     RDKit          3D
Perfluorododecanoic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.3499   -0.3359   -2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.2433   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    1.6176   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -0.5478   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062   -0.2921    0.4818 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -1.9002   -0.9447 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -0.1966   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.1295   -0.2446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.4504   -1.7975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -1.0607    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.3995    0.1921 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.9535    1.6353 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.6143    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.6534    1.6027 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.4209    2.1333 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.5214    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    0.3908   -0.9199 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.7436   -0.5312 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.0312    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.8414    1.8218 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.2894    1.2526 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1216   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.9256   -1.1738 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.2022   -0.5049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.5258    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4318    1.7818 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    1.6768    1.4809 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    0.8781    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.9389   -0.7146 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.3292    1.1880 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.2400   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.8587   -1.5172 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -1.1752    0.4119 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    0.3932   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.5328   -1.7708 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    1.3596   -2.0140 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    1.0687   -0.1759 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1463   -0.8606 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  3 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecanoic acid	ChEBI
C11F23CO2H	ChEBI
C11F23COOH	ChEBI
N-C11F23CO2H	ChEBI
N-C11F23COOH	ChEBI
Perfluorolauric acid	ChEBI
PFDoA	ChEBI
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecanoate	Generator
Perfluorolaate	Generator
Perfluorolaic acid	Generator
Perfluorododecanoate	Generator
PFDoA, C12	MeSH
PFDoA CPD	MeSH

Chemical Formula

C₁₂HF₂₃O₂

Average Molecular Weight

614.101

Monoisotopic Molecular Weight

613.960927021

IUPAC Name

tricosafluorododecanoic acid

Traditional Name

perfluorododecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)

InChI Key

CXGONMQFMIYUJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkyl carboxylic acid and derivatives

Alternative Parents

Substituents

Perfluoroalkyl carboxylic acid or derivatives
Medium-chain fatty acid
Halogenated fatty acid
Fatty acyl
Fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organofluoride
Organooxygen 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	5.58	ALOGPS
logP	7.92	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	60.33 m³·mol⁻¹	ChemAxon
Polarizability	27.13 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]+	202.783	30932474
DeepCCS	[M-H]-	200.793	30932474
DeepCCS	[M-2H]-	234.032	30932474
DeepCCS	[M+Na]+	208.583	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	199.8	32859911
AllCCS	[M+NH4]+	202.6	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	172.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluorododecanoic acid	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1162.6	Standard polar	33892256
Perfluorododecanoic acid	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1108.7	Standard non polar	33892256
Perfluorododecanoic acid	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1235.7	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 - Perfluorododecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perfluorododecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorododecanoic acid 30V, Negative-QTOF	splash10-014i-0893000000-be9060e679afbc971ffa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorododecanoic acid 20V, Positive-QTOF	splash10-014i-0022090000-d2e29574629b7f03dd7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorododecanoic acid 20V, Negative-QTOF	splash10-014i-0022090000-c143bae1bb1b666fe1ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorododecanoic acid 10V, Negative-QTOF	splash10-014i-0000093000-8f48d2304c63215a17d0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorododecanoic acid 40V, Negative-QTOF	splash10-014i-0910000000-7e8107b88d55da41a879	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorododecanoic acid 50V, Negative-QTOF	splash10-014i-0900000000-701bde4602e8c9bbaa30	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorododecanoic acid 10V, Positive-QTOF	splash10-014j-0100091000-328592686e2423fa914b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorododecanoic acid 20V, Positive-QTOF	splash10-03xr-0000089000-9582e6d9decc808d1307	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorododecanoic acid 40V, Positive-QTOF	splash10-014i-1933100000-201bd35462067ae5aa59	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorododecanoic acid 10V, Negative-QTOF	splash10-03xr-0000059000-80d5750ba7a905317573	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorododecanoic acid 20V, Negative-QTOF	splash10-03di-0000009000-f7ba35b486bf47b828d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorododecanoic acid 40V, Negative-QTOF	splash10-014i-0000791000-6949519a1cd6ac529d51	2019-02-23	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

60867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90633

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 Perfluorododecanoic acid (HMDB0256318)

MOL for HMDB0256318 (Perfluorododecanoic acid)

3D MOL for HMDB0256318 (Perfluorododecanoic acid)

3D SDF for HMDB0256318 (Perfluorododecanoic acid)

3D-SDF for HMDB0256318 (Perfluorododecanoic acid)

PDB for HMDB0256318 (Perfluorododecanoic acid)

3D PDB for HMDB0256318 (Perfluorododecanoic acid)

SMILES for HMDB0256318 (Perfluorododecanoic acid)

INCHI for HMDB0256318 (Perfluorododecanoic acid)

Structure for HMDB0256318 (Perfluorododecanoic acid)

3D Structure for HMDB0256318 (Perfluorododecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra