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D128805

Sigma-Aldrich

2,3-Dimercapto-1-propanol

95%

Synonym(s):

BAL, British anti-Lewisite, DMP, Dimercaprol, Dithioglycerol

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About This Item

Linear Formula:
HOCH2CH(SH)CH2SH
CAS Number:
59-52-9
Molecular Weight:
124.23
Beilstein/REAXYS Number:
1732058
EC Number:
200-433-7
MDL number:
MFCD00004864
UNSPSC Code:
12352103

assay

95%

refractive index

n20/D 1.573 (lit.)

bp

120 °C/15 mmHg (lit.)

density

1.239 g/mL at 25 °C (lit.)

SMILES string

OCC(S)CS

InChI

1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

InChI key

WQABCVAJNWAXTE-UHFFFAOYSA-N

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pictograms

Skull and crossbones
GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk_germany

WGK 3

flash_point_f

233.6 °F - closed cup

flash_point_c

112 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
91619DX
S30936
S27278
10312PQ
06609HN

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Francisco J Prado-Prado et al.
Bioorganic & medicinal chemistry, 18(6), 2225-2231 (2010-02-27)
There are many of pathogen parasite species with different susceptibility profile to antiparasitic drugs. Unfortunately, almost QSAR models predict the biological activity of drugs against only one parasite species. Consequently, predicting the probability with which a drug is active against
Lourdes Santana et al.
Journal of medicinal chemistry, 51(21), 6740-6751 (2008-10-07)
The work provides a new model for the prediction of the MAO-A and -B inhibitor activity by the use of combined complex networks and QSAR methodologies. On the basis of the obtained model, we prepared and assayed 33 coumarin derivatives
Sean Ekins et al.
Drug metabolism and disposition: the biological fate of chemicals, 38(12), 2302-2308 (2010-09-17)
Drug-induced liver injury (DILI) is one of the most important reasons for drug development failure at both preapproval and postapproval stages. There has been increased interest in developing predictive in vivo, in vitro, and in silico models to identify compounds
Nigel Greene et al.
Chemical research in toxicology, 23(7), 1215-1222 (2010-06-18)
Drug-induced liver injury is a major issue of concern and has led to the withdrawal of a significant number of marketed drugs. An understanding of structure-activity relationships (SARs) of chemicals can make a significant contribution to the identification of potential
Zhichao Liu et al.
PLoS computational biology, 7(12), e1002310-e1002310 (2011-12-24)
Drug-induced liver injury (DILI) is a significant concern in drug development due to the poor concordance between preclinical and clinical findings of liver toxicity. We hypothesized that the DILI types (hepatotoxic side effects) seen in the clinic can be translated

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