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PubChem資料庫提供與生物活動相關的有機小分子資料，由美國國家衛生研究院(NIH)的下屬機構：「美國國家生物技術信息中心」(NCBI)負責維護。PubChem屬於NIH「分子圖書館」( Molecular Libraries Roadmap Initiative)的一部份，可由www免費進入查詢資訊，亦可利用FTP將其內數以百萬筆的化學資料庫免費下載。
PubChem資料庫可查詢各種有機化學分子，包括藥物、化工原料皆收錄在內。
以查詢藥物阿斯匹靈(aspirin)為例：
1. 先進入PubChem首頁
http://pubchem.ncbi.nlm.nih.gov/
2. 在搜尋欄打入"aspirin", 會出現與aspirin有關的各種化合物
以第一項為例：除了結構式簡圖之外，尚有下列摘要資訊
aspirin; Acylpyrin; Colfarit ...
IUPAC: 2-acetyloxybenzoic acid
MW: 180.157420 g/mol | MF: C9H8O4
Tested in BioAssays: All: 225, Active: 2; BioActivity Analysis 
Cyclooxygenase Inhibitors... more
3. 選擇其中一項，進入極其詳盡的細節說明
這些細項，包括
Drug and Chemical Information: 
Pharmacological Action (藥理學作用)
Pharmacological Classification (藥理學分類)
Chemical Classification (化學分類)
Safety and Toxicology (安全性與毒理學)
BioActivity Results: BioActivity Summary
Depositor-Supplied Synonyms: (Total: 326)
Properties Computed from Structure: | Molecular Weight | 180.15742 [g/mol] |
| Molecular Formula | C9H8O4 |
| XLogP | 1.4 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 180.042259 |
| MonoIsotopic Mass | 180.042259 |
| Topological Polar Surface Area | 63.6 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 212 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure: Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,
12)/f/h11H
Compound Information: 
Related Compounds:
Similar Compounds: 1406 Links
Substance Information: Category
上述各項的詳細情況附錄於後，以供參考：
Drug and Chemical Information: (Total:1) Anti-Inflammatory Agents, Non-Steroidal |
Fibrinolytic Agents |
Platelet Aggregation Inhibitors |
Cyclooxygenase Inhibitors |
Pharmacological Classification
Pharmacologic Actions
Molecular Mechanisms of Pharmacological Action
Enzyme Inhibitors
Cyclooxygenase Inhibitors
Fibrin Modulating Agents
Fibrinolytic Agents
Physiological Effects of Drugs
Peripheral Nervous System Agents
Sensory System Agents
Analgesics
Analgesics, Non-Narcotic
Anti-Inflammatory Agents, Non-Steroidal
Cyclooxygenase Inhibitors
Therapeutic Uses
Anti-Inflammatory Agents
Anti-Inflammatory Agents, Non-Steroidal
Cyclooxygenase Inhibitors
Antirheumatic Agents
Anti-Inflammatory Agents, Non-Steroidal
Cardiovascular Agents
Fibrinolytic Agents
Hematologic Agents
Fibrinolytic Agents
Platelet Aggregation Inhibitors
Chemical ClassificationCarboxylic Acids
Acids, Carbocyclic
Benzoic Acids
Hydroxybenzoic Acids
Salicylic Acids
Aspirin
Hydroxy Acids
Hydroxybenzoic Acids
Salicylic Acids
Aspirin
Phenols
Hydroxybenzoic Acids
Salicylic Acids
Aspirin
HSDB - Peer-reviewed summary of toxicity and biomedical effects |
NIOSH ICSC - NIOSH International Chemical Safety Cards |
NJ-HSFS - New Jersey Material Data Safety Sheets |
CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests |
EINECS - European Inventory of Existing Commercial Chemical Substances |
GENETOX - Genetic toxicology information |
Haz-Map - Occupational toxicology information |
TOXLINE - Citations to the toxicological literature |
LactMed - Information on chemicals that breastfeeding mothers may be exposed |
ClinicalTrials.gov - Registry of federal and private clinical trials |
NTP DBS - Toxicological assay results |
Literature Choose by Subheadings: Literature Keyword Mining Tool BioActivity Results: BioActivity Summary: This Compound
with Similar Compounds| AID: 1195 Source: EPA DSSTox DSSTox (FDAMDD) FDA Maximum (Recommended) Daily Dose Database AID: 1030 Source: NCGC Concentration-Response Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1) AID: 1460 Source: NCGC qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding AID: 1459 Source: NCGC Validation of Assay for Modulators of Lamin A Splicing |
Depositor-Supplied Synonyms: (Total: 326)
| Display: Next 10 | All | Sort: Weight Alphabetic |
Acylpyrin
Colfarit
Ecotrin
Acetylsalicylate
Enterosarein
Acenterine
Polopiryna
Micristin
Acetosal
Properties Computed from Structure: | Molecular Weight | 180.15742 [g/mol] |
| Molecular Formula | C9H8O4 |
| XLogP | 1.4 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 180.042259 |
| MonoIsotopic Mass | 180.042259 |
| Topological Polar Surface Area | 63.6 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 212 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure: Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,
12)/f/h11H
Compound Information: 
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