UCSF

ZINC00388706

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2004 9 Yes

Popular Name: Glutaric acid Glutaric acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110-94-1 , 13521-83-0 , [110-94-1] , [29750-34-3]

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) -0.15 2.5 -104.02 0 4 -2 80 130.099 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 200 / 20 TCI
Boiling_Point 200?/20mm Alfa-Aesar
Boiling_Point 200°/20mm Alfa-Aesar
mp 234 - 237 MolMall (formerly Molecular Diversity Preservation International)
BP [°C] 302 Acros Organics
ALOGPS_SOLUBILITY 5.60e+01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks
Mp [°C] 92 - 99 Acros Organics
purity 95 Enamine Building Blocks
mp 95 - 98 MolMall (formerly Molecular Diversity Preservation International)
M.P 95-98 °C Indofine
Melting_Point 95-99? Alfa-Aesar
Melting_Point 95-99° Alfa-Aesar
MP 98 TCI
UniProt Database Links DAVD_PSEAE; DAVD_PSEPK; FOLH1_HUMAN; FOLH1_PIG; G7AC_BREDI; G7AC_PSEU7; LYC1_YARLI; PAC1_PSES3; PAC1_PSESV; S226A_XENLA; S22A6_BOVIN; S22A6_DANRE; S22A6_HUMAN; S22A6_MACFA; S22A6_MOUSE; S22A6_PIG; S22A6_PONAB; S22A6_PSEAM; S22A6_RABIT; S22A6_RAT; S22A7_HU ChEBI
Patent Database Links EP0827954; EP0842936; EP0962459; EP1123929; EP1234514; EP1344769; EP1348700; EP1466890; EP1555278; EP1593371; EP1604646; EP1637547; EP1661570; EP1671550; EP1674098; EP1731142; EP1738760; EP1757583; EP1862442; EP1939176; EP1958615; EP1967234; EP1982689; US ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
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: Irritating 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.; S39: Wear eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-2-E Solute Carrier Family 22 Member 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 6761 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22A6_MOUSE Q8VC69 Solute Carrier Family 22 Member 6, Mouse 6700 0.80 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Organic anion transport

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

No pre-computed analogs available. Try a structural similarity search.