Chelist Moleculee

cas:	50-78-2
einecs:	200-064-1
smiles:	O=C(Oc(c(ccc1)C(=O)O)c1)C
name:	Acetylsalicylic acid
MW:	180.1574
formula:	C9H8O4
InChi:
InChiKey:
SMARTS:

Other names
Acetylsalicylic Acid
O-acetylsalicylic acid
Aspirin

Search by similarity

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) = N_A&B/(N_A+N_B-N_A&B) where N_A and N_B are the number of bits set in the bit strings of molecules A and B, respectively, N_A&B is the number of bits that are set in both.

Inventory List where this chemical is present

TOX21 LIST1 (8198): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
NTP CYTOTOX (1353): Compound Cytotoxicity Profiling Using Quantitative High-Throughput Screening (International Research Projects)
TOXCAST PHASE II (534): US EPA ToxCast list - phase II (International Research Projects)
REACH REG (19180): Reach Registrations (Regulatory)
JRC HEPATOTOX (110): Hepatotox list (JRC Projects)
Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International 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)
ACuteTox (124): Reference chemicals used in the FP6 Integrated Project ACuteTox (EU Research Projects)
REACH PRS (143825): ECHA list of pre-registered substances (Regulatory)
JRC Acute Systemic Toxicity (180): The use of computational and in vitro methods for acute systemic toxicity prediction (JRC Projects)