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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:13:51 UTC

Update Date

2021-09-26 23:15:35 UTC

HMDB ID

HMDB0258587

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfluramid

Description

sulfluramid belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms. Based on a literature review a small amount of articles have been published on sulfluramid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfluramid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfluramid 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


  Mrv1572004191603292D          

 31 30  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    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
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24  9  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 10  1  0  0  0  0
 28  2  1  0  0  0  0
 31 10  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END

HMDB0258587
     RDKit          3D
Sulfluramid
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.6528   -1.0401   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.7863    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    0.6146    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.3388    0.6806 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5872    1.6477    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    2.7633   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.6589   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.7591   -1.7942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.6411   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.5136   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.9588    1.0354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.5246   -1.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.5368   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.5514   -1.1625 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.2784   -1.4061 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2627    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.3143    1.0935 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.2687    1.7745 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.0952    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -2.0073    0.4991 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -1.3307    2.0501 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.2735   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.8985   -1.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -2.6561   -0.2818 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6520    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -1.6566    0.4147 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -0.1165    1.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    0.2934   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.3890   -1.8106 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    1.1123   -0.0828 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    1.0967   -1.3153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -1.4897   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.0618   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -1.7042   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.3257    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -1.2994    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.0324    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  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
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
M  END


  Mrv1572004191603292D          

 31 30  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    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
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24  9  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 10  1  0  0  0  0
 28  2  1  0  0  0  0
 31 10  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258587

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNS(=O)(=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)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3

> <INCHI_KEY>
CCEKAJIANROZEO-UHFFFAOYSA-N

> <FORMULA>
C10H6F17NO2S

> <MOLECULAR_WEIGHT>
527.2

> <EXACT_MASS>
526.984778382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.255674007197488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.435435972333334

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6447597970278456

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
62.15960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfluramid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258587
     RDKit          3D
Sulfluramid
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.6528   -1.0401   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.7863    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    0.6146    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.3388    0.6806 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5872    1.6477    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    2.7633   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.6589   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.7591   -1.7942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.6411   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.5136   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.9588    1.0354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.5246   -1.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.5368   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.5514   -1.1625 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.2784   -1.4061 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2627    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.3143    1.0935 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.2687    1.7745 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.0952    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -2.0073    0.4991 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -1.3307    2.0501 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.2735   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.8985   -1.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -2.6561   -0.2818 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6520    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -1.6566    0.4147 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -0.1165    1.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    0.2934   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.3890   -1.8106 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    1.1123   -0.0828 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    1.0967   -1.3153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -1.4897   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.0618   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -1.7042   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.3257    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -1.2994    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.0324    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  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
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -1.540  -7.700   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       1.540  -7.700   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -1.540  -6.160   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       1.540  -6.160   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -1.540  -9.240   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       1.540  -9.240   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -1.540  -4.620   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.540  -4.620   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -1.540 -10.780   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       1.540 -10.780   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -1.540  -3.080   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       1.540  -3.080   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -0.000 -13.860   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -1.540 -12.320   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       1.540 -12.320   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -1.540  -1.540   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       1.540  -1.540   0.000  0.00  0.00           F+0
HETATM   28  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1   28                                                       
CONECT    3    4    5   11   12                                             
CONECT    4    3    6   13   14                                             
CONECT    5    3    7   15   16                                             
CONECT    6    4    8   17   18                                             
CONECT    7    5    9   19   20                                             
CONECT    8    6   10   21   22                                             
CONECT    9    7   23   24   25                                             
CONECT   10    8   26   27   31                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   10                                                            
CONECT   28    2   31                                                       
CONECT   29   31                                                            
CONECT   30   31                                                            
CONECT   31   10   28   29   30                                             
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0258587
HETATM    1  C1  UNL     1      -4.653  -1.040  -1.332  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.318  -0.786   0.212  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.493   0.615   0.216  1.00  0.00           N  
HETATM    4  S1  UNL     1      -3.050   1.339   0.681  1.00  0.00           S  
HETATM    5  O1  UNL     1      -2.587   1.648   1.903  1.00  0.00           O  
HETATM    6  O2  UNL     1      -3.295   2.763  -0.112  1.00  0.00           O  
HETATM    7  C3  UNL     1      -1.792   0.659  -0.468  1.00  0.00           C  
HETATM    8  F1  UNL     1      -2.103   0.759  -1.794  1.00  0.00           F  
HETATM    9  F2  UNL     1      -1.506  -0.641  -0.086  1.00  0.00           F  
HETATM   10  C4  UNL     1      -0.508   1.514  -0.322  1.00  0.00           C  
HETATM   11  F3  UNL     1      -0.450   1.959   1.035  1.00  0.00           F  
HETATM   12  F4  UNL     1      -0.563   2.525  -1.136  1.00  0.00           F  
HETATM   13  C5  UNL     1       0.694   0.537  -0.465  1.00  0.00           C  
HETATM   14  F5  UNL     1       0.320  -0.551  -1.163  1.00  0.00           F  
HETATM   15  F6  UNL     1       1.515   1.278  -1.406  1.00  0.00           F  
HETATM   16  C6  UNL     1       1.489   0.263   0.765  1.00  0.00           C  
HETATM   17  F7  UNL     1       2.281   1.314   1.093  1.00  0.00           F  
HETATM   18  F8  UNL     1       0.486   0.269   1.775  1.00  0.00           F  
HETATM   19  C7  UNL     1       2.085  -1.095   0.757  1.00  0.00           C  
HETATM   20  F9  UNL     1       1.099  -2.007   0.499  1.00  0.00           F  
HETATM   21  F10 UNL     1       2.566  -1.331   2.050  1.00  0.00           F  
HETATM   22  C8  UNL     1       3.224  -1.273  -0.198  1.00  0.00           C  
HETATM   23  F11 UNL     1       2.852  -0.899  -1.482  1.00  0.00           F  
HETATM   24  F12 UNL     1       3.400  -2.656  -0.282  1.00  0.00           F  
HETATM   25  C9  UNL     1       4.490  -0.652   0.261  1.00  0.00           C  
HETATM   26  F13 UNL     1       5.498  -1.657   0.415  1.00  0.00           F  
HETATM   27  F14 UNL     1       4.371  -0.116   1.514  1.00  0.00           F  
HETATM   28  C10 UNL     1       5.110   0.293  -0.736  1.00  0.00           C  
HETATM   29  F15 UNL     1       5.647  -0.389  -1.811  1.00  0.00           F  
HETATM   30  F16 UNL     1       5.972   1.112  -0.083  1.00  0.00           F  
HETATM   31  F17 UNL     1       4.118   1.097  -1.315  1.00  0.00           F  
HETATM   32  H1  UNL     1      -3.591  -1.490  -1.714  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.733  -0.062  -1.863  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.334  -1.704  -1.637  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.577  -1.326   0.604  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.344  -1.299   0.563  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.320   1.032   0.037  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37
CONECT    4    5    5    6    6
CONECT    4    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
END

HMDB0258587
     RDKit          3D
Sulfluramid
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.6528   -1.0401   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.7863    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    0.6146    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.3388    0.6806 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5872    1.6477    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    2.7633   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.6589   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.7591   -1.7942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.6411   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.5136   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.9588    1.0354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.5246   -1.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.5368   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.5514   -1.1625 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.2784   -1.4061 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2627    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.3143    1.0935 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.2687    1.7745 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.0952    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -2.0073    0.4991 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -1.3307    2.0501 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.2735   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.8985   -1.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -2.6561   -0.2818 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6520    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -1.6566    0.4147 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -0.1165    1.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    0.2934   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.3890   -1.8106 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    1.1123   -0.0828 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    1.0967   -1.3153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -1.4897   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.0618   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -1.7042   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.3257    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -1.2994    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.0324    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  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
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Ethylperfluorooctane-1-sulfonamide	ChEBI
N-Ethylperfluorooctylsulfonamide	ChEBI
N-Ethylperfluorooctane-1-sulphonamide	Generator
N-Ethylperfluorooctylsulphonamide	Generator
Sulphluramid	Generator
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulphonamide	Generator
N-Ethyl(perfluorooctane)sulfonamide	MeSH
N-Ethylperfluorooctanesulfonamide	MeSH
Sulfluramid	MeSH

Chemical Formula

C₁₀H₆F₁₇NO₂S

Average Molecular Weight

527.2

Monoisotopic Molecular Weight

526.984778382

IUPAC Name

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

Traditional Name

sulfluramid

CAS Registry Number

Not Available

SMILES

CCNS(=O)(=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)F

InChI Identifier

InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3

InChI Key

CCEKAJIANROZEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluorooctane sulfonic acid and derivatives

Alternative Parents

Substituents

Perfluorooctane sulfonic acid or derivatives
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Organonitrogen compound
Organic oxygen compound
Organofluoride
Organic nitrogen compound
Organosulfur compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfonamide (CHEBI:81945 )
Pesticides (C18766 )

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	4.27	ALOGPS
logP	5.44	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	62.16 m³·mol⁻¹	ChemAxon
Polarizability	27.26 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]+	188.874	30932474
DeepCCS	[M-H]-	186.478	30932474
DeepCCS	[M-2H]-	219.379	30932474
DeepCCS	[M+Na]+	194.786	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfluramid	CCNS(=O)(=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)F	1427.0	Standard polar	33892256
Sulfluramid	CCNS(=O)(=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)F	1114.6	Standard non polar	33892256
Sulfluramid	CCNS(=O)(=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)F	1215.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfluramid,1TMS,isomer #1	CCN([Si](C)(C)C)S(=O)(=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)F	1290.8	Semi standard non polar	33892256
Sulfluramid,1TMS,isomer #1	CCN([Si](C)(C)C)S(=O)(=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)F	1584.0	Standard non polar	33892256
Sulfluramid,1TMS,isomer #1	CCN([Si](C)(C)C)S(=O)(=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)F	1467.0	Standard polar	33892256
Sulfluramid,1TBDMS,isomer #1	CCN([Si](C)(C)C(C)(C)C)S(=O)(=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)F	1421.5	Semi standard non polar	33892256
Sulfluramid,1TBDMS,isomer #1	CCN([Si](C)(C)C(C)(C)C)S(=O)(=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)F	1920.7	Standard non polar	33892256
Sulfluramid,1TBDMS,isomer #1	CCN([Si](C)(C)C(C)(C)C)S(=O)(=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)F	1570.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfluramid 45V, Negative-QTOF	splash10-014i-0090000000-37388e20bda94bb654f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfluramid 35V, Negative-QTOF	splash10-014i-0392100000-d4f8839934b3d427d331	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfluramid 10V, Positive-QTOF	splash10-0a6r-0250190000-4719f66046883f04ac34	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfluramid 20V, Positive-QTOF	splash10-056r-9300760000-e42a8e3a92342dd1a0e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfluramid 40V, Positive-QTOF	splash10-0udi-0930000000-7ba077474d448f2096b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfluramid 10V, Negative-QTOF	splash10-014i-0892010000-86504c08cba080fe91ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfluramid 20V, Negative-QTOF	splash10-0a59-1100690000-89a483c596b50f910f9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfluramid 40V, Negative-QTOF	splash10-0i29-9526300000-f8fa455572fcef729da4	2016-08-03	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

70194

KEGG Compound ID

C18766

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

81945

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 Sulfluramid (HMDB0258587)

MOL for HMDB0258587 (Sulfluramid)

3D MOL for HMDB0258587 (Sulfluramid)

3D SDF for HMDB0258587 (Sulfluramid)

3D-SDF for HMDB0258587 (Sulfluramid)

PDB for HMDB0258587 (Sulfluramid)

3D PDB for HMDB0258587 (Sulfluramid)

SMILES for HMDB0258587 (Sulfluramid)

INCHI for HMDB0258587 (Sulfluramid)

Structure for HMDB0258587 (Sulfluramid)

3D Structure for HMDB0258587 (Sulfluramid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra