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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:36:51 UTC

Update Date

2021-09-26 23:06:23 UTC

HMDB ID

HMDB0253267

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxyethylflurazepam

Description

Hydroxyethylflurazepam belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review a significant number of articles have been published on Hydroxyethylflurazepam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxyethylflurazepam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxyethylflurazepam 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

  Mrv1652309112113372D          

 28 30  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    2.3294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0253267
     RDKit          3D
Hydroxyethylflurazepam
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.3052    0.5962    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.3198    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0337    0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.1830   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    0.6909   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.6624    0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.3264    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0908   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.3697   -1.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -1.6910   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -2.5530   -1.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.1842   -2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.8241   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7052   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -0.6870   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.8041   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.9911    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.0588    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.0341    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    0.2040    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.2694    1.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.5116   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.6280   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.8685   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    4.2791   -1.3071 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    3.0357   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.9095   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    0.6778   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.7205    3.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.1200    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    1.6089    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.3793    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.4758    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.2580   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -0.2434   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    0.2964   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    1.7545   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    1.1952    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.4142    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.1886    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    0.6951   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.0072   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.7247   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.2735   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -2.5646   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -2.8644    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102   -1.1951    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.7638    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    1.4833   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    4.0190   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.0096   -1.5683 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  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28  9  1  0
 20 15  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
M  END

  Mrv1652309112113372D          

 28 30  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    2.3294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CCO)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O2/c1-2-25(11-12-27)9-10-26-19-8-7-15(22)13-17(19)21(24-14-20(26)28)16-5-3-4-6-18(16)23/h3-8,13,27H,2,9-12,14H2,1H3

> <INCHI_KEY>
IRYBKIZHCXMFFO-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFN3O2

> <MOLECULAR_WEIGHT>
403.88

> <EXACT_MASS>
403.1462829

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2118946526685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.9041389686666657

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593188890805518

> <JCHEM_PKA_STRONGEST_BASIC>
8.175783287383588

> <JCHEM_POLAR_SURFACE_AREA>
56.14

> <JCHEM_REFRACTIVITY>
109.0883

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253267
     RDKit          3D
Hydroxyethylflurazepam
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.3052    0.5962    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.3198    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0337    0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.1830   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    0.6909   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.6624    0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.3264    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0908   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.3697   -1.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -1.6910   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -2.5530   -1.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.1842   -2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.8241   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7052   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -0.6870   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.8041   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.9911    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.0588    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.0341    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    0.2040    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.2694    1.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.5116   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.6280   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.8685   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    4.2791   -1.3071 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    3.0357   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.9095   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    0.6778   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.7205    3.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.1200    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    1.6089    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.3793    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.4758    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.2580   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -0.2434   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    0.2964   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    1.7545   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    1.1952    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.4142    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.1886    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    0.6951   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.0072   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.7247   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.2735   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -2.5646   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -2.8644    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102   -1.1951    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.7638    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    1.4833   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    4.0190   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.0096   -1.5683 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  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28  9  1  0
 20 15  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  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       4.862  -4.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.529  -4.002   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.529  -2.462   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.195  -1.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.861  -2.462   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.472  -1.692   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.745  -2.559   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.515  -4.082   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.216  -2.105   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.779  -0.672   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.009   0.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.486   0.892   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.357  -0.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.114   0.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.457   1.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.328   2.847   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.143   2.393   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       0.671   4.348   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -3.876   1.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.412   1.819   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.280   3.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.611   4.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.076   4.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.208   3.322   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -1.673   3.437   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0       4.862  -1.692   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.196  -2.462   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.530  -1.692   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   11   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0253267
HETATM    1  C1  UNL     1       4.305   0.596   2.895  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.491  -0.320   2.060  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.290  -0.034   0.703  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.283  -0.183  -0.221  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.495   0.691  -0.251  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.299   0.662   0.857  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.949  -0.326   0.335  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.576  -0.091  -1.106  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.216  -0.370  -1.395  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.193  -1.691  -1.835  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.705  -2.553  -1.798  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.508  -2.184  -2.323  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.592  -1.824  -1.434  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.858  -0.705  -0.839  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.024  -0.687  -0.004  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.885  -1.804  -0.089  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.952  -1.991   0.724  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.245  -1.059   1.701  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.429   0.034   1.812  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.349   0.204   0.978  1.00  0.00           C  
HETATM   21  F1  UNL     1      -3.519   1.269   1.279  1.00  0.00           F  
HETATM   22  C16 UNL     1      -2.146   0.512  -1.083  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.965   1.628  -1.106  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.414   2.868  -1.293  1.00  0.00           C  
HETATM   25 CL1  UNL     1      -3.474   4.279  -1.307  1.00  0.00          CL  
HETATM   26  C19 UNL     1      -1.040   3.036  -1.465  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.243   1.910  -1.445  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.761   0.678  -1.263  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.762   0.720   3.905  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.252   0.120   3.197  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.476   1.609   2.487  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.925  -1.379   2.158  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.489  -0.476   2.600  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.728  -1.258  -0.149  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.855  -0.243  -1.293  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.130   0.296  -1.107  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.193   1.755  -0.520  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.110   1.195   0.663  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.786  -1.414   0.616  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.215   0.189   1.031  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.098   0.695  -1.628  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.106  -1.007  -1.606  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.701  -1.725  -3.301  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.505  -3.273  -2.435  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.678  -2.565  -0.858  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.608  -2.864   0.643  1.00  0.00           H  
HETATM   47  H19 UNL     1      -7.110  -1.195   2.368  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.678   0.764   2.594  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.048   1.483  -1.028  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.600   4.019  -1.612  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.794   2.010  -1.568  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    7
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   28
CONECT   10   11   11   12
CONECT   12   13   43   44
CONECT   13   14   14
CONECT   14   15   22
CONECT   15   16   16   20
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21
CONECT   22   23   23   28
CONECT   23   24   49
CONECT   24   25   26   26
CONECT   26   27   50
CONECT   27   28   28   51
END

HMDB0253267
     RDKit          3D
Hydroxyethylflurazepam
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.3052    0.5962    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.3198    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0337    0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.1830   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    0.6909   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.6624    0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.3264    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0908   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.3697   -1.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -1.6910   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -2.5530   -1.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.1842   -2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.8241   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7052   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -0.6870   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.8041   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.9911    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.0588    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.0341    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    0.2040    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.2694    1.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.5116   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.6280   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.8685   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    4.2791   -1.3071 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    3.0357   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.9095   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    0.6778   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.7205    3.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.1200    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    1.6089    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.3793    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.4758    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.2580   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -0.2434   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    0.2964   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    1.7545   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    1.1952    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.4142    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.1886    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    0.6951   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.0072   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.7247   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.2735   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -2.5646   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -2.8644    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102   -1.1951    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.7638    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    1.4833   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    4.0190   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.0096   -1.5683 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  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28  9  1  0
 20 15  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃ClFN₃O₂

Average Molecular Weight

403.88

Monoisotopic Molecular Weight

403.1462829

IUPAC Name

7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Traditional Name

7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

CAS Registry Number

Not Available

SMILES

CCN(CCO)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C21H23ClFN3O2/c1-2-25(11-12-27)9-10-26-19-8-7-15(22)13-17(19)21(24-14-20(26)28)16-5-3-4-6-18(16)23/h3-8,13,27H,2,9-12,14H2,1H3

InChI Key

IRYBKIZHCXMFFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Alpha-amino acid or derivatives
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
1,2-aminoalcohol
Carboxamide group
Lactam
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkanolamine
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Imine
Organohalogen compound
Carbonyl group
Organic nitrogen compound
Organochloride
Alcohol
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.56	ALOGPS
logP	2.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.09 m³·mol⁻¹	ChemAxon
Polarizability	42.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.879	30932474
DeepCCS	[M-H]-	190.521	30932474
DeepCCS	[M-2H]-	224.779	30932474
DeepCCS	[M+Na]+	200.007	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyethylflurazepam	CCN(CCO)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F	4392.5	Standard polar	33892256
Hydroxyethylflurazepam	CCN(CCO)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F	3123.6	Standard non polar	33892256
Hydroxyethylflurazepam	CCN(CCO)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F	3099.8	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 - Hydroxyethylflurazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-9128000000-56c56d13b85a5edf2c17	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethylflurazepam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethylflurazepam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethylflurazepam GC-MS (TBDMS_1_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 - Hydroxyethylflurazepam 10V, Positive-QTOF	splash10-0udi-0102900000-8ac17b0e8fc1452eeae4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylflurazepam 20V, Positive-QTOF	splash10-014i-0009000000-afb3524f338f448140e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylflurazepam 40V, Positive-QTOF	splash10-01bi-4098000000-9e04f60ff2d4ee6ab352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylflurazepam 10V, Negative-QTOF	splash10-0udi-0018900000-0781d7085c690b2fa197	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylflurazepam 20V, Negative-QTOF	splash10-000i-2029000000-77b94ee425588d839f46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylflurazepam 40V, Negative-QTOF	splash10-001s-3091000000-99d3be206a89c88dfd89	2021-10-12	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

114109

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128762

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 Hydroxyethylflurazepam (HMDB0253267)

MOL for HMDB0253267 (Hydroxyethylflurazepam)

3D MOL for HMDB0253267 (Hydroxyethylflurazepam)

3D SDF for HMDB0253267 (Hydroxyethylflurazepam)

3D-SDF for HMDB0253267 (Hydroxyethylflurazepam)

PDB for HMDB0253267 (Hydroxyethylflurazepam)

3D PDB for HMDB0253267 (Hydroxyethylflurazepam)

SMILES for HMDB0253267 (Hydroxyethylflurazepam)

INCHI for HMDB0253267 (Hydroxyethylflurazepam)

Structure for HMDB0253267 (Hydroxyethylflurazepam)

3D Structure for HMDB0253267 (Hydroxyethylflurazepam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra