UCSF

ZINC03861006

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2006 10 No

Popular Name: Monoethyl fumarate Monoethyl fumarate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2459-05-4 , 3249-53-4 , 3990-03-2 , 5/4/2459 12:00:00 AM , 62008-22-4 , 83918-60-9 , [2459-05-4]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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) 0.32 3.37 -42.92 0 4 -1 66 143.118 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 146-149°/18 Torr Matrix Scientific
BP [°C] 147 (p=16 torr) Acros Organics
Mp [°C] 64 - 69 Acros Organics
Melting_Point 64-65? Alfa-Aesar
Melting_Point 64-65° Alfa-Aesar
MP 66 - 68 Enamine Building Blocks
MP 66...68 Enamine Building Blocks
MP 68 TCI
MP 70° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/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 Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 410 0.89 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 410 0.89 Binding ≤ 1μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 410 0.89 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
Hydroxycarboxylic acid-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )