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To have your blog items show up on this page, use the semantic markup for InChI's and SMILES, using microformats or RDFa. For example, write <span class="chem:smiles">CCCOC<span> instead of just CCCOC, or <span class="chem:inchi">InChI=1/bla<span> instead of InChI=1/bla.

international chemical identifier
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3
PubChem: -1
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Posts

Unichem is a simple database and web service for the InChI-based linkage of chemical structures across various resources. It was initially developed under the EU-OPENSCREEN ESFRI as an approach to link screening data from the planned screening collection to...
Lately, I’ve been very interested in using my university’s Learning Management System (we use Moodle, others use Blackboard or something else) to administer quizzes to my students, but as an organic chemist, I’ve been hesitant to do so. Primarily...
Here at ChEMBL, we are often contacted by users who are interested in purchasing some of the compounds that we store in our databases. However, our compounds are curated directly from the literature and we do not have access to physical samples. To enable our...
Its a simple and increasingly common question: how can I enable users to search my website by chemical structure? Text search can be done relatively easily, but chemical exact structure and substructure search are considerably more complex. This article offers...
The mcule project was started in last June with very ambitious goals. Several months have passed and you could ask whats happening behind the scenes? And when can I finally start searching/screening/ordering etc. Well, a lot of things happened since last June.Laying...
Developing a molecule database is not a trivial task. There are several problems you have to deal with and they can be handled differently depending on the size, content and purpose of the database. Here I try to provide a list of the most common issues we...
We are pleased to announce that we have updated the ChEMBL RESTful Web Service API (application programming interface) with some more of the features that you the ChEMBL users requested. In particular, we have added support for the: Retrieval of results in...
nitroglycerin
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
PubChem: 4510
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Posts

Former University of California, Davis, chemist David Snyder appeared in court on Friday to begin his preliminary hearing on 17 felony charges relating to a January explosion in Synders campus apartment.The charges are for reckless disposal of hazardous waste,...
At a bail hearing on Friday for University of California, Davis, chemist David Snyder, more details emerged about the case against him for alleged possession and intent to make destructive devices, reckless disposal of hazardous waste, and possession of firearms...
Tonight, we make soap.Matt over at Sciencegeist is organizing this blog carnival in an effort to reclaim the word chemical from the hands of ignorant people who blindly assume anything with chemicals in it must be evil. This is not a moment too soon. Im not...
hexamethylene triperoxide diamine
InChI=1S/C6H12N2O6/c1-7-2-11-13-5-8(4-10-9-1)6-14-12-3-7/h1-6H2
PubChem: 61101
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Posts

Former University of California, Davis, chemist David Snyder appeared in court on Friday to begin his preliminary hearing on 17 felony charges relating to a January explosion in Synders campus apartment.The charges are for reckless disposal of hazardous waste,...
At a bail hearing on Friday for University of California, Davis, chemist David Snyder, more details emerged about the case against him for alleged possession and intent to make destructive devices, reckless disposal of hazardous waste, and possession of firearms...
WATCH LIVE! Several local tv outlets will be live streaming (did stream) the controlled burn at 9am pacific time (noon eastern) 11am pacific (2pm eastern). I’ll be teaching class at that time, so someone let me know if it’s uneventful or, er, eventful.NBCCBSABCFOX—On...
trinitrotoluene
InChI=1S/C7H5N3O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h2-3H,1H3
PubChem: 11763
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Posts

Former University of California, Davis, chemist David Snyder appeared in court on Friday to begin his preliminary hearing on 17 felony charges relating to a January explosion in Synders campus apartment.The charges are for reckless disposal of hazardous waste,...
acetone peroxide
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3
PubChem: 536100
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Posts

Former University of California, Davis, chemist David Snyder appeared in court on Friday to begin his preliminary hearing on 17 felony charges relating to a January explosion in Synders campus apartment.The charges are for reckless disposal of hazardous waste,...
At a bail hearing on Friday for University of California, Davis, chemist David Snyder, more details emerged about the case against him for alleged possession and intent to make destructive devices, reckless disposal of hazardous waste, and possession of firearms...
eriochrome black t
InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,21,25H,(H,28,29,30);/q;+1/p-1
PubChem: 6808871
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Posts

The last Numbers of Atoms post concluded with the assertion that titrations can be used for more than just acid/base determinations. As we’ve discussed, a titration is a procedure in which the concentration of a compound can be determined by reacting...
edta
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
PubChem: 6049
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Posts

The last Numbers of Atoms post concluded with the assertion that titrations can be used for more than just acid/base determinations. As we’ve discussed, a titration is a procedure in which the concentration of a compound can be determined by reacting...
I have recently caught a cold. In the first days, apart from the sore throat sensation, my nose was totally congested, so I had to use a nasal spray. My option was Olynth. From curiosity at first, I read the list of components of this medicine. Then I thought...
potassium hydrogen phthalate
InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
PubChem: 13413
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Posts

In our last Numbers of Atoms post, we considered volumetric analysis – a simple approach to quantitative analysis that allows for relatively quick determination of the concentration of an analyte in a solution. In a titration,a quantity of reactant (the...
raltegravir
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
PubChem: 11598201
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Posts

Well after spending last week at a Structure-based Drug Discovery conference that ended up being horribly academic and computational (think force fields and not the cool Star Trek kind), I come back to my blogging pile to find this paper.  In this paper,...
s-adenosyl methionine
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1
PubChem: 9865604
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Posts

A novel cofactor is not something that is discovered every day, or even every year. So we are lucky this year. The crystal structure of a putative methyltransferase CmoA from Escherichia coli reveals the presence of [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(carboxymethyl)sulfanium,...