| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 7 | No |
Popular Name: Malonic acid Malonic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 13095-67-5 , 132499-82-2 , 13878-08-5 , 141-82-2 , 141-95-7 , 19455-76-6 , 26522-85-0 , 38330-80-2 , 55514-11-9 , 6148-64-7
(-)OOC-CH2-COO(-); malo; malonate; malonic acid, ion(2-); propanedioic acid, ion(2-)
141-82-2; malonate; malonic acid; malonyl; propanedioic acid
C04025; alpha,omega-Dicarboxylic acid
CHEBI:14563; CHEBI:44151; CHEBI:25130
HOOC-CH2-COO(-); Hmalo; Malonic acid, conjugate base
Malonic acid disodium salt hydrate, 99%
MALONIC ACID DISODIUM SALT MONOHYDRATE
Malonic acid disodium salt monohydrate, 99%
Malonic acid disodium salt, 99%
Malonic Acid [141-82-2]; (Propanedioic acid)
Malonic acid, Reagent Grade, 99.5+%
| 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) | -0.92 | 1.41 | -111.86 | 0 | 4 | -2 | 80 | 102.045 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.97e+02 g/l | DrugBank-experimental |
| MP | 130 - 132 | Enamine Building Blocks |
| Mp [°C] | 130 - 135 | Acros Organics |
| MP | 130...132 | Enamine Building Blocks |
| M.P | 132-135 °C | Indofine |
| Melting_Point | 132-136? dec. | Alfa-Aesar |
| Melting_Point | 132-136° dec. | Alfa-Aesar |
| MP | 134 | TCI |
| MP | 135-137° | Fluorochem |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| UniProt Database Links | AAE13_ARATH; ACC1_ARATH; ACLA1_ARATH; ACSF3_BOVIN; ACSF3_HUMAN; ACSF3_MOUSE; CRYL1_HUMAN; CRYL1_RABIT; DIC1_YEAST; DIC_HUMAN; DIC_MOUSE; DTC_ARATH; IOLA1_BACAH; IOLA1_BACAN; IOLA1_BACCZ; IOLA1_BACHK; IOLA1_BACLD; IOLA1_BACSK; IOLA1_BACWK; IOLA1_GEOKA; IOL | ChEBI |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H318: Causes serious eye damage; H315: Causes skin irritation; H302: Harmful if swallowed | Acros Organics |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P310: Immediately call a POISON CENTER or doctor/physician; P26 | Acros Organics |
| R phrase | R20/22: Harmful by inhalation and if swallowed. | Acros Organics |
| R phrase | R20/22: Harmful by inhalation and if swallowed.; R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH4-6-E | Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic | Eukaryotes | 2800 | 1.11 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 2800 | 1.11 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.