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:7177-48-2
einecs:615-347-9
smiles:CC1([C@@H](N2[C@H](S1)[C@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C.O.O.O
name:4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, hydrate (1:3), (2S,5R,6R)-
MW:403.451
formula:C16H25N3O7S
InChi:
InChiKey:
SMARTS:
Other names
Ampicillin Trihydrate
Ampicillin trihydrate

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)
NTP CYTOTOX (1353): Compound Cytotoxicity Profiling Using Quantitative High-Throughput Screening (International Research Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
In vitro genotoxicity (72): Updated recommended lists of genotoxic and non-genotoxic chemicals for assessment of the performance of new or improved genotoxicity tests (Method Validation)