Chelist HOME
Search all list by Chemical ID
Search all list by Chemical Structure
Find the overlap between selected chemical list
Combine chemical list into a custom list
Chelist Moleculee
cas:5908-99-6
einecs:611-792-8
smiles:C1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.OS(=O)(O)=O.C1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.O
name:Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester sulfate, hydrate (2:1:1)
MW:694.833
formula:C34H50N2O11S
InChi:
InChiKey:
SMARTS:
Other names
Atropine sulfate monohydrate
Atropine Sulfate Monohydrate

Search by similarity
Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
TOXCAST PHASE II (535): US EPA ToxCast list - phase II (International Research Projects)
JRC HEPATOTOX (111): Hepatotox list (JRC Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
ACuteTox (124): Reference chemicals used in the FP6 Integrated Project ACuteTox (EU Research Projects)
NICEATM ECVAM 3T3NRU CITOTOXICITY (72): Reference chemicals used in the NICEATM/ECVAM validation study of the Neutral Red Uptake (NRU) basal cytotoxicity assay (Method Validation)
JRC Acute Systemic Toxicity (180): The use of computational and in vitro methods for acute systemic toxicity prediction (JRC Projects)