Hydantoin
PubChem CID: 10006
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| Compound Synonyms | HYDANTOIN, imidazolidine-2,4-dione, 461-72-3, 2,4-Imidazolidinedione, Glycolylurea, Imidazole-2,4(3H,5H)-dione, 2,4(3H,5H)-Imidazoledione, CCRIS 6532, CHEBI:27612, 2-Imidazolin-4(or 5)-one, 2-hydroxy-, NSC 9226, EINECS 207-313-3, MFCD00005259, EPA Pesticide Chemical Code 128826, BRN 0110598, 2,4-imidazolinedione, 2,4-(3H,5H)-imidazoledione, HYDANTOIN [MI], NSC-9226, I6208298TA, HYDANTOIN [WHO-DD], DTXSID1052111, 5-24-05-00188 (Beilstein Handbook Reference), Hydantoins, HYDANTOINE, UNII-I6208298TA, Hydantoin, 98%, 2,4imidazolidinedione, 2,5H)-Imidazoledione, imidazolidine-2,4dione, Imidazole-2,5H)-dione, 2,4(3H,5H)imidazoledione, SCHEMBL27690, Imidazole2,4(3H,5H)dione, MLS001074863, SCHEMBL9391323, DTXCID3030680, CHEBI:24628, NSC9226, 2Imidazolin4(or 5)one, 2hydroxy, HMS2234P13, HMS3373G13, PXB69761, BBL013200, BDBM50549804, STL164008, AKOS000119723, CS-W011328, FH02732, NCGC00246990-01, AS-10977, NCI60_042041, SMR000568395, H0167, NS00019989, EN300-18068, C05146, D70295, Q418082, Z57131035, F0001-1249, 207-313-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | O=CNCC=O)N5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Azoles |
| Description | Hydantoin, also known as glycolylurea or 2,4-imidazolidinedione, is a member of the class of compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Hydantoin is soluble (in water) and a very weakly acidic compound (based on its pKa). Hydantoin can be found in a number of food items such as cabbage, common verbena, black radish, and brazil nut, which makes hydantoin a potential biomarker for the consumption of these food products. Hydantoin, or glycolylurea, is a heterocyclic organic compound with the formula CH2C(O)NHC(O)NH. It is a colorless solid that arises from the reaction of glycolic acid and urea. It is an oxidized derivative of imidazolidine. In a more general sense, hydantoins can refer to a groups and a class of compounds with the same ring structure as the parent. For example, phenytoin (mentioned below) has two phenyl groups substituted onto the number 5 carbon in a hydantoin molecule . |
| Scaffold Graph Node Level | OC1CNC(O)N1 |
| Classyfire Subclass | Imidazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | imidazolidine-2,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H4N2O2 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)N1 |
| Inchi Key | WJRBRSLFGCUECM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-Imidazolin-4(or 5)-one, 2-hydroxy-, 2,4-Imidazolidinedione, 2,4(3H,5H)-Imidazoledione, Dantochlor, Hydantoin Derivative 36, Imidazole-2,4(3H, 5H)-dione, Imidazole-2,4(3H,5H)-dione, imidazolidine-2,4-dione, 2,4-imidazolidinedione |
| Esol Class | Highly soluble |
| Functional Groups | O=C1CNC(=O)N1 |
| Compound Name | Hydantoin |
| Exact Mass | 100.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.027 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.08 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) |
| Smiles | C1C(=O)NC(=O)N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Reference:ISBN:9770972795006