Substances (GSRS)

1,6-BIS(BENZOYLOXY)HEXANE

Also: 1,6-HEXANEDIOL, 1,6-DIBENZOATE, HEXAMETHYLENE DIBENZOATE, HEXAMETHYLENE GLYCOL DIBENZOATE +1

chemicalUNII XJ2URK5YMC
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
e50954dc-28e4-4410-be89-4d3829595012
Version
7
UNII
XJ2URK5YMC
Codes
  1. Uuid
    2531c964-25bf-4dec-bd82-88799fe57059
    Code
    22915-73-7
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=22915-73-7
    Code system
    CAS
    References
    1db0e9a9-9100-45a0-a202-25f8336f4b6e, c398228c-bea0-439a-807d-c1a859cb4b94
  2. Uuid
    1e88ee2f-0372-47cc-a813-b1256fcda78d
    Code
    261668
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/261668
    Code system
    PUBCHEM
    References
    1db0e9a9-9100-45a0-a202-25f8336f4b6e
  3. Uuid
    dcb25d1e-de6e-34ba-feda-4efa8cd904f1
    Code
    DTXSID0047539
    Type
    PRIMARY
    Url
    https://comptox.epa.gov/dashboard/chemical/details/DTXSID0047539
    Code system
    EPA CompTox
  4. Uuid
    c6929dcc-e258-4fbb-b72e-822557de5adc
    Code
    XJ2URK5YMC
    Type
    PRIMARY
    Code system
    FDA UNII
  5. Uuid
    2af62e05-93af-d02b-31b2-9b1e74c4c2c3
    Code
    94555
    Type
    PRIMARY
    Url
    https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=94555
    Code system
    NSC
    References
    173f685e-8811-eb2b-8028-cfcfc54bd828
Names
  1. Uuid
    4debff6e-a79a-48f0-ae92-cee3f33713ce
    Name
    1,6-BIS(BENZOYLOXY)HEXANE
    StdName
    1,6-BIS(BENZOYLOXY)HEXANE
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c398228c-bea0-439a-807d-c1a859cb4b94
  2. Uuid
    1d2b75f8-a59f-4511-b159-e5b837f8db48
    Name
    1,6-HEXANEDIOL, 1,6-DIBENZOATE
    StdName
    1,6-HEXANEDIOL, 1,6-DIBENZOATE
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c398228c-bea0-439a-807d-c1a859cb4b94
  3. Uuid
    3eee6532-a79e-4a9b-9356-8695ae8eb24d
    Name
    HEXAMETHYLENE DIBENZOATE
    StdName
    HEXAMETHYLENE DIBENZOATE
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c398228c-bea0-439a-807d-c1a859cb4b94
  4. Uuid
    9dbc7390-73e2-4079-a24f-de9ac0864db7
    Name
    HEXAMETHYLENE GLYCOL DIBENZOATE
    StdName
    HEXAMETHYLENE GLYCOL DIBENZOATE
    Type
    cn
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    c398228c-bea0-439a-807d-c1a859cb4b94
  5. Uuid
    01c5d84a-38ea-2440-7089-03616523be50
    Name
    NSC-94555
    StdName
    NSC-94555
    Type
    cd
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    173f685e-8811-eb2b-8028-cfcfc54bd828
References
  1. Uuid
    4ad3a5a0-0a85-4c10-ace0-f2961e31f37c
    Citation
    CFSAN
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  2. Uuid
    1db0e9a9-9100-45a0-a202-25f8336f4b6e
    Citation
    SRS CODE IMPORT
    Doc type
    SRS
    Public domain
    true
    Document date
    1493392094000
    Tags
    NOMEN
  3. Uuid
    173f685e-8811-eb2b-8028-cfcfc54bd828
    Citation
    NCI
    Doc type
    NCI DRUG DICTIONARY
    Public domain
    true
  4. Uuid
    c398228c-bea0-439a-807d-c1a859cb4b94
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE
Moieties
  1. Uuid
    b9405208-9e6a-4000-a52e-0fc810b4bfd2
    ID
    b9405208-9e6a-4000-a52e-0fc810b4bfd2
    Smiles
    C(CCCOC(=O)c1ccccc1)CCOC(=O)c2ccccc2
    Formula
    C20H22O4
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    ACHIRAL
    Defined stereo
    0
    Ez centers
    0
    Molecular weight
    326.387
    Optical activity
    NONE
    Stereo centers
    0
    Molfile

    Marvin 01132109352D 24 25 0 0 0 0 999 V2000 2.1379 -0.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 -2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6894 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6894 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 2 19 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    3552299a-be6a-4b76-9719-e2c3b19360c8
Structure
ID
9a160574-f9d1-4dd1-aafe-6104b9c8e50e
Smiles
C(CCCOC(=O)c1ccccc1)CCOC(=O)c2ccccc2
Formula
C20H22O4
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
326.387
Optical activity
NONE
Stereo centers
0
Molfile

Marvin 01132108002D 24 25 0 0 0 0 999 V2000 3.5596 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 -2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6894 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6894 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 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 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END

References
4ad3a5a0-0a85-4c10-ace0-f2961e31f37c, c398228c-bea0-439a-807d-c1a859cb4b94
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