Metrizoic acid
PubChem CID: 2528
Connections displayed (default: 10).
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| Compound Synonyms | Metrizoic acid, 1949-45-7, Metrizoate, Acide metrizoique, Acidum metrizoicum, 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid, Metrizoic Acid [JAN], Isopaque, Triosil, 3-Acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid, Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-, 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid, CM1N99QR1M, CHEBI:34847, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid, V08AA02, 3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid, Isopaque 440, SMR001550298, NSC107431, METRIZOIC ACID, METRIZOIC ACID 610.4MG, NCGC00181093-01, EINECS 217-761-1, UNII-CM1N99QR1M, BRN 2822724, metrizoic-acid, 3-(Acetylamino)-5-(acetyl(methyl)amino)-2,4,6-triiodobenzoic acid, 3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic Acid, 3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic Acid, 3,5-Diacetamido-N-methyl-2,4,6-triiodobenzoic Acid, Metrizoate, , MFCD00867964, 3-Acetamido-5-(N-methylacetamido)-2,4,6-triiodobenzoic Acid, BENZOIC ACID, 3-ACETAMIDO-2,4,6-TRIIODO-5-(N-METHYLACETAMIDO)-, Sodium Metrizoate (USAN), CHEMBL1736, METRIZOIC ACID [MI], SCHEMBL37641, MLS004773979, MLS006010899, METRIZOIC ACID [MART.], DTXSID6023311, METRIZOIC ACID [WHO-DD], GGGDNPWHMNJRFN-UHFFFAOYSA-N, 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoic acid, HY-B1699, METRIZOIC ACID [ORANGE BOOK], AKOS016846123, DB09346, AS-70791, CS-0013692, M1363, NS00026356, D91491, SBI-0654051.0001, EN300-6731075, SR-01000939781, Q6824400, SR-01000939781-2, BRD-K99241550-001-03-5, Z2417556930, 3-Acetamido-2,4, 6-triiodo-5-(N-methylacetamido)benzoate-, Sodium 3-acetamido-2,4, 6-triiodo-5-(N-methylacetamido)benzoate, 3-ACETAMIDO-2,4,6-TRI-IODO-5-(N-METHYLACETAMIDO)BENZOIC ACID, Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4, 6-triiodo-, monosodium salt, Benzoic acid, 3-acetamido-2,4, 6-triiodo-5-(N-methylacetamido)-, monosodium salt |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q96KQ7, P0DTD1 |
| Iupac Name | 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C12H11I3N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGGDNPWHMNJRFN-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.955 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.57 |
| Compound Name | Metrizoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 627.785 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 627.785 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 627.94 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.230468971428572 |
| Inchi | InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) |
| Smiles | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all