{"id":341,"date":"2009-06-24T12:47:36","date_gmt":"2009-06-24T02:47:36","guid":{"rendered":"http:\/\/blog.dbohs.com\/?p=341"},"modified":"2009-07-17T12:21:07","modified_gmt":"2009-07-17T02:21:07","slug":"chemspider","status":"publish","type":"post","link":"https:\/\/blog.dbohs.com\/?p=341","title":{"rendered":"ChemSpider"},"content":{"rendered":"

I was looking for something in the Royal Society of Chemistry’s website<\/a> and found they had just taken over the special chemistry search engine ChemSpider<\/a>.<\/p>\n

I tried a seach for luciferin <\/strong>to test it out and found it gave a HUGE amount of information useful to occupational hygienist including: <\/p>\n

Systemic name: (2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid<\/p>\n\n\n\n\n\n\n\n\n
ChemSpider ID:<\/p>\n

\"luciferin\"<\/td>\n

4588411 <\/a><\/p>\n

luciferin<\/p>\n<\/td>\n<\/tr>\n

Empirical Formula:<\/td>\nC11<\/sub>H8<\/sub>N2<\/sub>O3<\/sub>S2<\/sub><\/a><\/td>\n<\/tr>\n
Molecular Weight:<\/td>\n280.3228<\/td>\n<\/tr>\n
Nominal Mass:<\/td>\n280 Da<\/td>\n<\/tr>\n
Average Mass:<\/td>\n280.3228 Da<\/td>\n<\/tr>\n
Monoisotopic Mass:<\/td>\n279.997632 Da<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

and predicted properties<\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n
LogP:<\/td>\nACD\/LogP: 0.95
\nXLogP: -2.10<\/td>\n		# of Rule of 5 Violations:<\/td>\n0<\/td>\n<\/tr>\n
ACD\/LogD (pH 5.5):<\/td>\n-0.65<\/td>\nACD\/LogD (pH 7.4):<\/td>\n-2.34<\/td>\n<\/tr>\n
ACD\/BCF (pH 5.5):<\/td>\n1<\/td>\nACD\/BCF (pH 7.4):<\/td>\n1<\/td>\n<\/tr>\n
ACD\/KOC (pH 5.5):<\/td>\n1.96<\/td>\nACD\/KOC (pH 7.4):<\/td>\n1<\/td>\n<\/tr>\n
#H bond acceptors:<\/td>\n5<\/td>\n#H bond donors:<\/td>\n2<\/td>\n<\/tr>\n
#Freely Rotating Bonds:<\/td>\n1<\/td>\nPolar Surface Area:<\/td>\n109.57 ?2<\/sup><\/td>\n<\/tr>\n
Index of Refraction:<\/td>\n1.864<\/td>\nMolar Refractivity:<\/td>\n69.87 cm3<\/sup><\/td>\n<\/tr>\n
Molar Volume:<\/td>\n154.4 cm3<\/sup><\/td>\nPolarizability:<\/td>\n27.7 10-24<\/sup>cm3<\/sup><\/td>\n<\/tr>\n
Surface Tension:<\/td>\n85.8 dyne\/cm<\/td>\nDensity:<\/td>\n1.81 g\/cm3<\/sup><\/td>\n<\/tr>\n
Flash Point:<\/td>\n240.3 \u00b0C<\/td>\nEnthalpy of Vaporization:<\/td>\n80.73 kJ\/mol<\/td>\n<\/tr>\n
Boiling Point:<\/td>\n473.7 \u00b0C at 760 mmHg<\/td>\nVapour Pressure:<\/td>\n2.78E-10 mmHg at 25\u00b0C<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n","protected":false},"excerpt":{"rendered":"

I was looking for something in the Royal Society of Chemistry’s website and found they had just taken over the special chemistry search engine ChemSpider. I tried a seach for luciferin to test it out and found it gave a HUGE amount of information useful to occupational hygienist including:<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"om_disable_all_campaigns":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"categories":[88],"tags":[87,269],"class_list":{"0":"post-341","1":"post","2":"type-post","3":"status-publish","4":"format-standard","6":"category-sources-of-information","7":"tag-chemicals","8":"tag-toxicology","9":"czr-hentry"},"aioseo_notices":[],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=\/wp\/v2\/posts\/341","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=341"}],"version-history":[{"count":13,"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=\/wp\/v2\/posts\/341\/revisions"}],"predecessor-version":[{"id":356,"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=\/wp\/v2\/posts\/341\/revisions\/356"}],"wp:attachment":[{"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=341"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=341"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blog.dbohs.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=341"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}