Substances (GSRS)

ISOCYANIC ACID, P-HYDROXYPHENYL ESTER, PHOSPHOROTHIOATE (3:1) (ESTER)

Also: PHENOL, 4-ISOCYANATO-, 1,1',1''-PHOSPHOROTHIOATE, PHOSPHOROTHIOIC ACID, O,O,O-TRIS(P-ISOCYANATOPHENYL) ESTER, THIOPHOSPHORIC ACID TRIS(P-IS…

chemicalUNII 0G637UP5EY
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
34897ef8-5b9a-4512-b721-7fb69a9c4f1a
Version
3
UNII
0G637UP5EY
Codes
  1. Uuid
    09250258-d500-435b-9539-0141873e4884
    Code
    4151-51-3
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=4151-51-3
    Code system
    CAS
    References
    17e455a6-6243-404c-8b3b-7615a7fc830a, 5d899258-3725-4209-8060-f18db0a6cc7e
  2. Uuid
    0b34682a-75f6-47f0-b8f4-2fb94617ce61
    Code
    77798
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/77798
    Code system
    PUBCHEM
    References
    17e455a6-6243-404c-8b3b-7615a7fc830a
  3. Uuid
    28ba8686-0ca3-473b-b0ec-26588a8893de
    Code
    223-981-9
    Type
    PRIMARY
    Url
    https://echa.europa.eu/substance-information/-/substanceinfo/100.021.802
    Code system
    ECHA (EC/EINECS)
    References
    17e455a6-6243-404c-8b3b-7615a7fc830a
  4. Uuid
    6e389441-08cf-dae3-8884-035cf76747a0
    Code
    DTXSID9063320
    Type
    PRIMARY
    Url
    https://comptox.epa.gov/dashboard/chemical/details/DTXSID9063320
    Code system
    EPA CompTox
    References
    cc901b9b-226d-300f-27da-5b602fdd72ee
  5. Uuid
    ccc93183-457a-49aa-acf0-4f641247cab3
    Code
    0G637UP5EY
    Type
    PRIMARY
    Code system
    FDA UNII
Names
  1. Uuid
    59e4737e-8065-48c5-9132-39f901fa3179
    Name
    ISOCYANIC ACID, P-HYDROXYPHENYL ESTER, PHOSPHOROTHIOATE (3:1) (ESTER)
    StdName
    ISOCYANIC ACID, P-HYDROXYPHENYL ESTER, PHOSPHOROTHIOATE (3:1) (ESTER)
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  2. Uuid
    33ddcf5e-a273-4e8b-b358-2f7f71d6ed17
    Name
    PHENOL, 4-ISOCYANATO-, 1,1',1''-PHOSPHOROTHIOATE
    StdName
    PHENOL, 4-ISOCYANATO-, 1,1',1''-PHOSPHOROTHIOATE
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  3. Uuid
    5b3fa6b5-cdfc-4cfd-94a0-36be0440f9d1
    Name
    PHOSPHOROTHIOIC ACID, O,O,O-TRIS(P-ISOCYANATOPHENYL) ESTER
    StdName
    PHOSPHOROTHIOIC ACID, O,O,O-TRIS(P-ISOCYANATOPHENYL) ESTER
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  4. Uuid
    369049bb-314b-4163-9afc-fc2e6fbd4c5b
    Name
    THIOPHOSPHORIC ACID TRIS(P-ISOCYANATOPHENYL ESTER)
    StdName
    THIOPHOSPHORIC ACID TRIS(P-ISOCYANATOPHENYL ESTER)
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  5. Uuid
    6390bffb-2438-4cce-88a5-72790848e96f
    Name
    TRI(4-PHENYL ISOCYANATE) THIOPHOSPHATE
    StdName
    TRI(4-PHENYL ISOCYANATE) THIOPHOSPHATE
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  6. Uuid
    389a148b-dc50-4d43-a77b-c210983a1fef
    Name
    TRIS(4-ISOCYANATOPHENYL) PHOSPHOROTHIOATE
    StdName
    TRIS(4-ISOCYANATOPHENYL) PHOSPHOROTHIOATE
    Type
    sys
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    eddcc7a9-e803-4aaf-9069-16b713bb8e7f
  7. Uuid
    92e7ee73-b3a7-4bbf-ad67-a46596ccdeee
    Name
    TRIS(4-ISOCYANATOPHENYL) THIOPHOSPHATE
    StdName
    TRIS(4-ISOCYANATOPHENYL) THIOPHOSPHATE
    Type
    sys
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  8. Uuid
    529bc5df-977e-4d09-9bbc-8f3439ef9a8b
    Name
    TRIS(P-ISOCYANATOPHENYL) MONOSULFOPHOSPHATE
    StdName
    TRIS(P-ISOCYANATOPHENYL) MONOSULFOPHOSPHATE
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
  9. Uuid
    bad3dec1-7224-45ff-962c-a3db83f8ff9f
    Name
    TRIS(P-ISOCYANATOPHENYL) THIOPHOSPHATE
    StdName
    TRIS(P-ISOCYANATOPHENYL) THIOPHOSPHATE
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    c1017b57-d2fd-4f98-8588-49f05ab0de65, d904545c-9fd2-4135-8292-b1df0207967b
References
  1. Uuid
    eddcc7a9-e803-4aaf-9069-16b713bb8e7f
    Citation
    CHEMID 2011
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE, AUTO_SELECTED
  2. Uuid
    c1017b57-d2fd-4f98-8588-49f05ab0de65
    Citation
    STN
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  3. Uuid
    d904545c-9fd2-4135-8292-b1df0207967b
    Citation
    STN (SCIFINDER)
    Doc type
    STN (SCIFINDER)
    Public domain
    true
    Tags
    NOMEN
  4. Uuid
    17e455a6-6243-404c-8b3b-7615a7fc830a
    Citation
    SRS CODE IMPORT
    Doc type
    SRS
    Public domain
    true
    Document date
    1493391092000
    Tags
    NOMEN
  5. Uuid
    52af13ed-d59b-4df5-8689-11c310930585
    Citation
    SRS import [0G637UP5EY]
    Url
    http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=0G637UP5EY
    Doc type
    SRS
    Public domain
    true
    Document date
    1493391092000
    Tags
    NOMEN
  6. Uuid
    7f6b3dcf-1514-40c2-bceb-107a0df6d435
    Citation
    CHEMID 2011
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  7. Uuid
    cc901b9b-226d-300f-27da-5b602fdd72ee
    Citation
    WEBSITE
    Url
    https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=4151-51-3
    Doc type
    WEBSITE
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE
  8. Uuid
    5d899258-3725-4209-8060-f18db0a6cc7e
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
Moieties
  1. Uuid
    2b5aa18f-d2b9-44ea-8340-359821c85945
    ID
    2b5aa18f-d2b9-44ea-8340-359821c85945
    Smiles
    c1cc(ccc1N=C=O)OP(=S)(Oc2ccc(cc2)N=C=O)Oc3ccc(cc3)N=C=O
    Formula
    C21H12N3O6PS
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    ACHIRAL
    Defined stereo
    0
    Ez centers
    0
    Molecular weight
    465.3771
    Optical activity
    NONE
    Stereo centers
    0
    Molfile

    Marvin 01132102212D 32 34 0 0 0 0 999 V2000 2.8243 -2.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -2.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -2.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -2.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 -4.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -4.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -5.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -5.1092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 -5.1092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -4.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 -3.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -4.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -3.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 -2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 -2.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7584 -2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5771 -2.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -5.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -5.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -6.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -7.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 -7.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -7.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -8.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -8.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -3.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 -2.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 32 4 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 17 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 27 22 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    f63a2018-5708-4d4b-ab17-5a4ff0e072ab
Structure
ID
4471cd46-6688-424a-969b-52f2c115618e
Smiles
c1cc(ccc1N=C=O)OP(=S)(Oc2ccc(cc2)N=C=O)Oc3ccc(cc3)N=C=O
Formula
C21H12N3O6PS
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
465.3771
Optical activity
NONE
Stereo centers
0
Molfile

Marvin 01132103362D 32 34 0 0 0 0 999 V2000 2.8245 -2.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -2.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 -2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -4.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -4.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -5.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 -5.1095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 -4.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7881 -3.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5016 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2170 -3.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2170 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9354 -2.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7591 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5779 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7881 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 -5.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -6.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -6.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -7.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -7.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -8.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 -8.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -7.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -7.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8227 -5.1095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 -2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 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 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 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 11 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 2 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 21 2 0 0 0 0 9 30 2 0 0 0 0 7 31 2 0 0 0 0 31 32 1 0 0 0 0 32 4 2 0 0 0 0 M END

References
7f6b3dcf-1514-40c2-bceb-107a0df6d435, 52af13ed-d59b-4df5-8689-11c310930585
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Data from openFDA, FDA's public API. FDA says not to rely on it to make decisions about medical care and to treat every result as unvalidated; confirm against FDA's own record and the product labeling. Not medical or legal advice.