| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2005 | 8 | No |
Popular Name: Fumaric acid Fumaric acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100243-39-8 , 110-16-7 , 110-17-8 , 141-01-5 , 14451-00-4 , 17013-01-3 , 17456-38-1 , 19855-56-2 , 2079-89-2 , 371-47-1 , 5873-57-4 , 6915-18-0 , 7704-71-4 , 7704-72-5 , 869-06-7 , 956-02-5 , [17013-01-3] , [2079-89-2] , [7704-72-5] , [7704-73-6]
(2E)-3-carboxyacrylate; hydrogen fumarate
(E)-1-(4-chlorophenyl)-3-phenylprop-2-en-1-one
(R)-3-Hydroxypyrrolidine 2-butenedioate
1,2-Ethenedicarboxylic acid, trans-
1,2-Ethylenedicarboxylic acid, (E)
110-17-8; C00122; Fumarate; Fumaric acid; trans-Butenedioic acid
110-17-8; D02308; Fumaric acid (NF)
110-17-8; fum; fumarate; fumaric acid
2-Butenedioic acid (2E)- (9CI)
2-Cyanoethylamine hemifumarate
26B3632D-E93F-4655-90B0-3C17855294BA
3-Aminopropanenitrile hemifumarate
3-Aminopropionitrile fumarate, 98+%
3-Aminopropionitrile fumarate, 99+%
4-02-00-02202 (Beilstein Handbook Reference)
5873-57-4; D09832; Monosodium fumarate (JAN)
Bis(3-aminopropionitrile) fumarate
CHEBI:42743; CHEBI:5190; CHEBI:24124
EPA Pesticide Chemical Code 051201
Fumarate; Fumaric acid; bmse000083; trans-Butenedioic acid
Fumaric acid disodium salt, 98%+
Fumaric Acid [110-17-8]; (2-Butenedioic acid)
Fumaric acid;trans-Butenedioic acid
| 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) | -0.68 | 3.37 | -100.43 | 0 | 4 | -2 | 80 | 114.056 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 132-136? | Alfa-Aesar |
| Melting_Point | 132-136° | Alfa-Aesar |
| Mp [°C] | 170 - 173 | Acros Organics |
| ALOGPS_SOLUBILITY | 2.06e+02 g/l | DrugBank-experimental |
| MP | 298-300 °C (subl.)(lit.) | Indofine |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98% | Fluorochem |
| Purity | 99% | Fluorochem |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| Therapy | acidifyer | SMDC Pharmakon |
| UniProt Database Links | ALMT9_ARATH; ARGHA_MORAB; ARGHA_MORPR; DAUA_ECOLI; DCTA1_BRADU; DCTA1_BRASO; DCTA1_POLNA; DCTA1_PSEA7; DCTA1_PSEAB; DCTA1_PSEAE; DCTA1_RALME; DCTA1_RALSO; DCTA1_RHILO; DCTA2_BRADU; DCTA2_BRASO; DCTA2_POLNA; DCTA2_PSEA7; DCTA2_PSEAB; DCTA2_PSEAE; DCTA2_RAL | ChEBI |
| Melting_Point | ca 177? dec. | Alfa-Aesar |
| Melting_Point | ca 177° dec. | Alfa-Aesar |
| Melting_Point | ca 299? subl. | Alfa-Aesar |
| Melting_Point | ca 299° subl. | Alfa-Aesar |
| Patent Database Links | EP0827954; EP0848991; EP0857725; EP0881203; EP0913384; EP0916338; EP0937457; EP0962438; EP0974591; EP0987259; EP1077080; EP1078925; EP1195377; EP1215192; EP1234514; EP1236754; EP1256343; EP1316316; EP1366760; EP1428812; EP1506786; EP1518534; EP1518856; EP | ChEBI |
| Patent Database Links | EP0953567; EP0962438; EP0987269; EP1095939; EP1362857; EP1386908; EP1669345; EP1695976; EP1783128; EP1787646; EP1955998; GB1493222; GB2012166; GB2084155; GB2209335; US2002049202; US2002098152; US2002119965; US2002123652; US2003162832; US2003171417; US2003 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap an | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_1042; REACT_1297; REACT_1378; REACT_1463 | ChEBI |
| Reactome Database Links | REACT_1656; REACT_1667; REACT_21360 | ChEBI |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray. | 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 |
| Patent Database Links | US2006258717; US2006264506; US2008279932 | ChEBI |
| Hazard | XI: Irritant | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Description | Species |
|---|---|
| Arginine metabolism | |
| Citric acid cycle (TCA cycle) |
|
| De novo synthesis of AMP | |
| De novo synthesis of IMP | |
| Phenylalanine and tyrosine catabolism | |
| Purine ribonucleoside monophosphate biosynthesis |
|
| The tricarboxylic acid cycle | |
| Urea cycle |
