Substances (GSRS)

(3R,4S)-3,4-DIHYDROXY-6-NITRO-3,4-DIHYDRO-1H-ANTHRACEN-2-ONE

Also: (3R,4S)-3,4-DIHYDROXY-6-NITRO-3,4-DIHYDRO-2(1H)-ANTHRACENONE, 2(1H)-ANTHRACENONE, 3,4-DIHYDRO-3,4-DIHYDROXY-6-NITRO-, TRANS-, 2-NITROANTHRA…

chemicalUNII 9G51744G8Y
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
6b1a1c70-12aa-4e74-a68f-6871e28cf6a5
Version
6
UNII
9G51744G8Y
Codes
  1. Uuid
    27fe32ca-4975-44b2-82a5-c3c80df3a9ff
    Code
    109910-98-7
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=109910-98-7
    Code system
    CAS
    References
    b77e9824-4006-4aaa-98df-b3dc347b408b, 68cda37c-7b9a-4bea-8b32-04d337681fb4
  2. Uuid
    9d49d1b0-b590-4722-9898-e87ed17d2456
    Code
    176138
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/176138
    Code system
    PUBCHEM
    References
    b77e9824-4006-4aaa-98df-b3dc347b408b
  3. Uuid
    21c14699-86e0-4647-964a-e3c6cf688046
    Code
    9G51744G8Y
    Type
    PRIMARY
    Code system
    FDA UNII
  4. Uuid
    f020b880-004b-77cf-74e0-894a40224818
    Code
    DTXSID90149078
    Type
    PRIMARY
    Url
    https://comptox.epa.gov/dashboard/chemical/details/DTXSID90149078
    Code system
    EPA CompTox
    References
    11fdf388-600c-f627-d4b7-edda175c28d5
Names
  1. Uuid
    ccfbd3d3-5cdc-4ac2-953d-dd9fcf658cd9
    Name
    (3R,4S)-3,4-DIHYDROXY-6-NITRO-3,4-DIHYDRO-1H-ANTHRACEN-2-ONE
    StdName
    (3R,4S)-3,4-DIHYDROXY-6-NITRO-3,4-DIHYDRO-1H-ANTHRACEN-2-ONE
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    0a5d288d-e076-4ba7-a8cc-41b5f10b9510
  2. Uuid
    66553855-8618-44a5-b378-f9e248804c62
    Name
    (3R,4S)-3,4-DIHYDROXY-6-NITRO-3,4-DIHYDRO-2(1H)-ANTHRACENONE
    StdName
    (3R,4S)-3,4-DIHYDROXY-6-NITRO-3,4-DIHYDRO-2(1H)-ANTHRACENONE
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    7e1410d0-cbff-4ab7-8b9d-ff3049caf18a
  3. Uuid
    d3371209-5231-45ca-9dca-1485dfdddecd
    Name
    2(1H)-ANTHRACENONE, 3,4-DIHYDRO-3,4-DIHYDROXY-6-NITRO-, TRANS-
    StdName
    2(1H)-ANTHRACENONE, 3,4-DIHYDRO-3,4-DIHYDROXY-6-NITRO-, TRANS-
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    1a6f3f5a-9246-45e1-b10e-2422c1ef967a
  4. Uuid
    2adeda7b-2642-418c-9b86-c5d21daeb6ca
    Name
    2-NITROANTHRACENE 6-KETO-5,6,7,8-TETRAHYDRO-7,8-DIOL, TRANS-
    StdName
    2-NITROANTHRACENE 6-KETO-5,6,7,8-TETRAHYDRO-7,8-DIOL, TRANS-
    Type
    cn
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    f53b3e1c-d014-4899-ac2f-a02f3db87c1d
  5. Uuid
    8963a843-3ec1-43b4-a6a0-6fc325984aa6
    Name
    2-NITROANTHRACENE 6-KETO-5,6,7,8-TETRAHYDRO-7,8-DIOL, TRANS-(±)-
    StdName
    2-NITROANTHRACENE 6-KETO-5,6,7,8-TETRAHYDRO-7,8-DIOL, TRANS-(+/-)-
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    f53b3e1c-d014-4899-ac2f-a02f3db87c1d
  6. Uuid
    c6c1f25f-79e5-449e-908f-5652e1598043
    Name
    2-NITROANTHRACENE 6-KETO-5,6,7,8-TETRAHYDRO-TRANS-7,8-DIOL
    StdName
    2-NITROANTHRACENE 6-KETO-5,6,7,8-TETRAHYDRO-TRANS-7,8-DIOL
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    0ee44e3b-36f2-48b1-969e-b33b6f13db5e
References
  1. Uuid
    0ee44e3b-36f2-48b1-969e-b33b6f13db5e
    Citation
    CFSAN
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE, AUTO_SELECTED
  2. Uuid
    f53b3e1c-d014-4899-ac2f-a02f3db87c1d
    Citation
    FDA_SRS
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  3. Uuid
    1a6f3f5a-9246-45e1-b10e-2422c1ef967a
    Citation
    STN
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  4. Uuid
    0a5d288d-e076-4ba7-a8cc-41b5f10b9510
    Citation
    http://pubchem.ncbi.nlm.nih.gov/compound/176138#section=Top
    Url
    http://pubchem.ncbi.nlm.nih.gov/compound/176138#section=Top
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  5. Uuid
    7e1410d0-cbff-4ab7-8b9d-ff3049caf18a
    Citation
    http://www.chemspider.com/Chemical-Structure.153438.html?rid=77a170bd-8aed-4f69-9499-5fab01b87555
    Url
    http://www.chemspider.com/Chemical-Structure.153438.html?rid=77a170bd-8aed-4f69-9499-5fab01b87555
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  6. Uuid
    b77e9824-4006-4aaa-98df-b3dc347b408b
    Citation
    SRS CODE IMPORT
    Doc type
    SRS
    Public domain
    true
    Document date
    1493392168000
    Tags
    NOMEN
  7. Uuid
    dc170d83-09b6-4160-8c90-8e983b344e66
    Citation
    SRS import [9G51744G8Y]
    Url
    http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=9G51744G8Y
    Doc type
    SRS
    Public domain
    true
    Document date
    1493392168000
    Tags
    NOMEN
  8. Uuid
    e14adab6-841c-9b2b-8e9f-d745c6773839
    Citation
    WEBSITE
    Url
    https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=109910-98-7
    Doc type
    WEBSITE
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE
  9. Uuid
    68cda37c-7b9a-4bea-8b32-04d337681fb4
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
  10. Uuid
    11fdf388-600c-f627-d4b7-edda175c28d5
    Citation
    EPA CompTox
    Doc type
    EPA
    Public domain
    true
Moieties
  1. Uuid
    914c006a-7ef1-4047-8bfb-d6942dd438f0
    ID
    914c006a-7ef1-4047-8bfb-d6942dd438f0
    Smiles
    c1cc(cc2cc3c(cc12)CC(=O)[C@@H]([C@H]3O)O)[N+](=O)[O-]
    Formula
    C14H11NO5
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    ABSOLUTE
    Defined stereo
    2
    Ez centers
    0
    Molecular weight
    273.2414
    Optical activity
    UNSPECIFIED
    Stereo centers
    2
    Molfile

    Marvin 01132107322D 20 22 0 0 0 0 999 V2000 7.2446 -7.6727 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0 6.5302 -8.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 -6.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -6.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -6.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1026 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8171 -6.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8171 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1026 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -8.0852 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 7.9591 -8.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2460 -8.0852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2460 -8.9102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9605 -7.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 16 1 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 11 18 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    dbfbc1aa-80de-4008-9af6-8302a17e62ce
Structure
ID
3e72c8a3-5f42-41ad-a85b-a701f4416026
Smiles
c1cc(cc2cc3c(cc12)CC(=O)[C@@H]([C@H]3O)O)[N+](=O)[O-]
Formula
C14H11NO5
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
RACEMIC
Defined stereo
2
Ez centers
0
Molecular weight
273.2414
Optical activity
( + / - )
Stereo centers
2
Molfile

Marvin 01132103182D 20 22 0 0 0 0 999 V2000 7.2446 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 -6.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -6.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -6.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1026 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1026 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -8.0852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9591 -8.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 -7.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5302 -8.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8171 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2460 -8.0852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2460 -8.9102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9605 -7.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8171 -6.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 4 9 2 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 12 10 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 1 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 M CHG 2 16 1 17 -1 M END

References
0ee44e3b-36f2-48b1-969e-b33b6f13db5e, dc170d83-09b6-4160-8c90-8e983b344e66
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