UCSF

ZINC00331671

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: Quinolinic acid Quinolinic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 339155-13-4 , 89-00-9 , [89-00-9]

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) 0.25 4.18 -133.26 0 5 -2 93 165.104 2 ↓
Lo Low (pH 4.5-6) 0.25 4.59 -94.33 1 5 -1 94 166.112 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 188 TCI
MP 188 - 190 Enamine Building Blocks
MP 188...190 Enamine Building Blocks
UniProt Database Links 3HAO1_ASPCL; 3HAO1_ASPFC; 3HAO1_ASPFU; 3HAO1_ASPOR; 3HAO2_ASPCL; 3HAO2_ASPFC; 3HAO2_ASPFU; 3HAO2_ASPOR; 3HAO_ASHGO; 3HAO_ASPNC; 3HAO_ASPTN; 3HAO_BACAH; 3HAO_BACC1; 3HAO_BACC3; 3HAO_BOVIN; 3HAO_BURCJ; 3HAO_BURPP; 3HAO_BURS3; 3HAO_CAEBR; 3HAO_CAEEL; 3HAO_CA ChEBI
ALOGPS_SOLUBILITY 4.07e+00 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
Purity 99% Matrix Scientific
Melting_Point ca 188? dec. Alfa-Aesar
Melting_Point ca 188° dec. Alfa-Aesar
MP ca 188°(dec) Matrix Scientific
therap differentiates between cerebral and forebrain NMDA receptors MicroSource Spectrum
Patent Database Links EP0947508; US2003021853; WO2005005391 ChEBI
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
Therapy Neurotoxin which has neuroexcitatory activity; metabolite of trytophan SMDC MicroSource
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 R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
Reactome Database Links REACT_11092; REACT_11211 ChEBI
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
melting_point Solid KeyOrganics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Nicotinate metabolism

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

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