UCSF

ZINC14516984

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 11th, 2008 9 Yes

Popular Name: Indole Indole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 120-72-9 , 135991-95-6 , 783272-65-1 , [120-72-9]

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) 2.16 4.53 -5.07 1 1 0 16 117.151 0 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 10HGO_CATRO; 1A110_ARATH; 1A111_ARATH; 1A112_ARATH; 1A12_ARATH; 1A14_ARATH; 1A15_ARATH; 1A16_ARATH; 1A18_ARATH; 7DMAW_ASPFU; AAUA_ALCFA; AB1D_ARATH; AB4B_ARATH; ACRE_ECOLI; ACRF_ECOLI; ALDO1_ARATH; ALDO1_MAIZE; ALDO2_ARATH; ALDO2_MAIZE; ALDO3_ARATH; ALDO4 ChEBI
BP 253 TCI
BP [°C] 253 - 254 Acros Organics
Boiling_Point 253-254? Alfa-Aesar
Boiling_Point 253-254° Alfa-Aesar
ALOGPS_SOLUBILITY 5.31e+00 g/l DrugBank-experimental
Melting_Point 50-54? Alfa-Aesar
Melting_Point 50-54° Alfa-Aesar
Mp [°C] 51 - 53 Acros Organics
MP 52 - 54 Enamine Building Blocks
MP 52...54 Enamine Building Blocks
MP 53 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
PUBCHEM_PATENT_ID EP0002030A1; EP0005501A2; EP0013612A2; EP0017810A2; EP0031296A1; EP0041046A1; EP0076088A2; EP0080602A1; EP0127990A2; EP0127990B1; EP0158083A2; EP0175363A2; EP0175650A2; EP0210474A1; EP0215738A1; EP0223291B1; EP0233151A2; EP0237964A2; EP0293091A1; EP029309 IBM Patent Data
PUBCHEM_PATENT_ID EP0031296A1; EP0145267A2; EP0237964A2; EP0368212B1; EP0526009A1; EP0575097A1; EP0575097B1; EP0604182A3; EP0604182B1; EP0604183A1; EP0604183B1; EP0604184A1; EP0604184B1; EP0604185A1; EP0604185B1; EP0604186A1; EP0604186B1; EP0609625A1; EP0632051A1; EP066932 IBM Patent Data
Patent Database Links EP1553075; EP1661892; EP1731520; EP1826267; US2005176705; US2005191643; US2005267184; US2006116405; US2006148830; US2006194797; US2007185163; US2008221193; US2008293764; WO2005014579; WO2005040102; WO2006044732; WO2006126938; WO2007106400 ChEBI
H phrase H302: Harmful if swallowed; H311: Toxic in contact with skin; H318: Causes serious eye damage; H400: Very toxic to aquatic life Acros Organics
H phrase H312: Harmful in contact with skin 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; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse caut Acros Organics
Target Putative beta-glucuronidase-like protein SMA3(Q15486)&Collagen alpha-1(I) chain(P02452)&Solute carrier family 22 member 5(O76082) Herbal Ingredients Targets
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed.; R41: Risk of serious damage to eyes.; R50: Very toxic to aquatic organisms. Acros Organics
Reactome Database Links REACT_13592 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.; S29: Do not empty into drains.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S61: Avoid release to the environment. Refer Acros Organics
Patent Database Links US2008293737; WO2005113548; WO2006105035 ChEBI
PUBCHEM_PATENT_ID US5834575; US6051722 IBM Patent Data
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Miscellaneous substrates

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