| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 11 | No |
Popular Name: Allantoin Allantoin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 12124-90-2 , 1317-25-5 , 97-59-6 , [97-59-6]
(2,5-Dioxo-imidazolidin-4-yl)-urea
(2,5-dioxoimidazolidin-4-yl)urea
(S)(+)-Allantoin; (S)-Allantoin; C02350
1-(2,5-Dioxoimidazolidin-4-yl)urea
1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea
1317-25-5; Alcloxa (JAN/USAN/INN); Allantolox (TN); Aluminum chlorohydroxy allantoinate; D02708
2-oxo-4-hydroxy-5-ureidoimidazoline; allantoin, enol-form
5-Ureido-2,4-imidazolidinedione
5-Ureidohydantoin; 97-59-6; Allantoin; C01551; Glyoxyldiureide
97-59-6; Allantoin (JAN/USP); D00121
97-59-6; Allantoin; Prestwick_11
Allantoin [97-59-6]; (Glyoxylidiureide, Cordianine)
CHEBI:13761; CHEBI:22354; CHEBI:2594
CHEBI:366; CHEBI:11024; CHEBI:18724
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -2.03 | -7.26 | -11.05 | 5 | 7 | 0 | 113 | 158.117 | 1 | ↓ |
| Hi High (pH 8-9.5) | -2.78 | -13.65 | -13.6 | 5 | 7 | 0 | 120 | 158.117 | 1 | ↓ |
| Hi High (pH 8-9.5) | -2.78 | -12.06 | -35.62 | 6 | 7 | 1 | 122 | 159.125 | 1 | ↓ |
| Mid Mid (pH 6-8) | -1.85 | -9.89 | -40.26 | 4 | 7 | -1 | 120 | 157.109 | 1 | ↓ |
| Mid Mid (pH 6-8) | -2.41 | -9.78 | -20.83 | 4 | 7 | 0 | 120 | 157.109 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Occurs in allantoic fluid. A product of purine metabolism. V. widely distributed in biol. systems, isol. from numerous plants. Formed in animals, except primates, by enzymic oxid | ZereneX Building Blocks |
| biological_use | . | ZereneX Building Blocks |
| Mp [°C] | 230 | Acros Organics |
| MP | 230 - 232 | Enamine Building Blocks |
| MP | 230 °C (dec.)(lit.) | Indofine |
| MP | 230...232 | Enamine Building Blocks |
| MP | 230°(dec.) | Oakwood Chemical |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| UniProt Database Links | AAH_ARATH; ALLA1_RHIME; ALLA2_RHIME; ALLA_AGRT5; ALLA_AZOVD; ALLA_BRUA1; ALLA_BRUA2; ALLA_BRUAB; ALLA_BRUC2; ALLA_BRUMB; ALLA_BRUME; ALLA_BRUO2; ALLA_BRUSI; ALLA_BRUSU; ALLA_BURCE; ALLA_BURM7; ALLA_BURM9; ALLA_BURMA; ALLA_BURMS; ALLA_ECO24; ALLA_ECO27; AL | ChEBI |
| UniProt Database Links | ALLA1_RHIME; ALLA2_RHIME; ALLA_AGRT5; ALLA_AZOVD; ALLA_BRUA1; ALLA_BRUA2; ALLA_BRUAB; ALLA_BRUC2; ALLA_BRUMB; ALLA_BRUME; ALLA_BRUO2; ALLA_BRUSI; ALLA_BRUSU; ALLA_BURCE; ALLA_BURM7; ALLA_BURM9; ALLA_BURMA; ALLA_BURMS; ALLA_ECO24; ALLA_ECO27; ALLA_ECO45; A | ChEBI |
| Melting_Point | ca 230? dec. | Alfa-Aesar |
| Melting_Point | ca 230° dec. | Alfa-Aesar |
| mechanism | Cell proliferation | ZereneX Building Blocks |
| mechanism | Cell proliferation promoter. | IBScreen Bioactives |
| Patent Database Links | EP0957096; EP1354586; EP1506773; EP1520579; EP1595936; EP1637132; EP1666019; EP1683418; EP1738747; EP1769789; EP1787637; EP1790238; EP1876225; EP1932514; EP1967186; US2005130991; US2007189977; US2007196323; US2007196325; US2007196349; US2007196452; US2007 | ChEBI |
| biological_use | Healing, antiinflammatory, moisturizing, soothing, anti-irritating, keratolytic, non-toxic agent useful in dermatological, cosmetic and veterinary preparation. | IBScreen Bioactives |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Therapy | wound healing agent | SMDC Pharmakon |
No pre-computed analogs available. Try a structural similarity search.