UCSF

ZINC06844860

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 27th, 2006 28 No

Popular Name: 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid 4,4'-diisothiocyanostilbene-2,2'…

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CAS Numbers: 207233-90-7 , 53005-05-3 , 67483-13-0

Download: MOL2 SDF SMILES Flexibase

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) 0.71 3.05 -98.78 0 8 -2 139 452.516 6 ↓

Vendor Notes

Note Type Comments Provided By
Notes A negatively charged homobifunctional cross-linkingreagent. Can be used in cell transport studies. Apollo Scientific Bioactives
UniProt Database Links ANO1_HUMAN; ANO1_MOUSE; ANO2_HUMAN; ANO2_MOUSE; INDY1_DROME; S12A7_HUMAN; S13A4_HUMAN; S2611_BOVIN; S2611_HUMAN; S2611_MOUSE; S26A6_HUMAN; S26A6_MOUSE; S26A7_HUMAN; S26A7_MOUSE; S26A7_PONAB; S26A7_RABIT; S26A8_BOVIN; S26A8_HUMAN; S26A8_MACFA; S26A8_MOUSE ChEBI
therap ATP transport inhibitor, anion transport inhibitor, antiulcer MicroSource Spectrum
H phrase H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled Acros Organics
H phrase H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P311: If experiencing respiratory symptoms: Call a POISON CENTE Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin.; R42: May cause sensitisation by inhalation. Acros Organics
UniProt Database Links S13A4_HUMAN; SL9A4_HUMAN; SL9A4_MOUSE; SL9A4_RAT; UBGAT_SCUBA 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.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label wher Acros Organics
Patent Database Links US2008171793 ChEBI
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
TNFB-1-E TNF-beta (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 1000 0.30 Binding ≤ 1μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 1000 0.30 Binding ≤ 10μM
TNFB_HUMAN P01374 TNF-beta, Human 10000 0.25 Binding ≤ 10μM

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