Precise chemical data, your language
Your pocket chemical atlas
Explore physicochemical properties, structural identifiers, and bioactivity for any compound. Search by common name ("aspirin", "caffeine"), SMILES, or InChIKey.
How to Use ChemAtlas: Complete Guide, Features & Use Cases
Open scientific platform for querying physicochemical properties, evaluating laboratory safety hazards, drug discovery screening, and molecular comparison.
How to Use ChemAtlas: Step-by-Step Guide
From multi-identifier search to laboratory hazard evaluation and technical PDF export.
Smart Multi-Format Search
ChemAtlas features a chemical resolution engine that accepts multiple input formats. You can query using common or trade names in Spanish or English (e.g., 'acetylsalicylic acid', 'aspirin', 'caffeine'), systematic IUPAC nomenclature, condensed formulas, canonical SMILES strings, or universal 27-character InChIKeys.
Physicochemical Properties & Drug-Likeness Analysis
Each compound displays a thorough breakdown of molecular descriptors computed with RDKit and cross-referenced with international databases: exact molecular weight, octanol-water partition coefficient (LogP), topological polar surface area (TPSA), hydrogen bond donors/acceptors, and rotatable bonds. The platform also automatically assesses Lipinski's Rule of 5, Veber's Rule, and quantitative QED to estimate oral bioavailability potential.
Laboratory Safety: GHS Pictograms & NFPA 704 Diamond
Preventing chemical accidents is critical in academic and industrial laboratories. ChemAtlas presents standardized Globally Harmonized System (GHS) pictograms, hazard (H) statements, precautionary (P) statements, the NFPA 704 standard four-color hazard diamond (health, flammability, instability, special hazards), and acute oral toxicity data (mammalian LD50 in mg/kg).
Molecular Comparator & Tanimoto Similarity
In the Compare section (/compare), you can inspect two chemical substances side-by-side. The tool computes the Tanimoto similarity coefficient using circular Morgan ECFP4 fingerprints (radius=2, 2048 bits), highlighting differences in molecular mass, lipophilicity (ΔLogP), polar surface area (ΔTPSA), hazard profiles, and biological targets.
Data Export & Technical PDF Reports
Instantly download comprehensive Technical Property Reports in PDF, Laboratory Safety Sheets in PDF, 3D molecular structures in .SDF / MOL, high-resolution 2D vector graphics in .SVG, and structured .JSON data files ready for integration into electronic lab notebooks or computational workflows.
Use Cases: Real-World Applications
ChemAtlas is engineered to support chemistry students, university professors, lab safety officers, and computational researchers.
Chemistry, Pharmacy & Biochemistry Students
Ideal for drafting laboratory lab reports, reviewing IUPAC nomenclature, identifying functional groups, examining molecular scaffolds (Murcko frameworks), and verifying reagent molecular weights and properties prior to experimental work.
University Professors & Science Educators
A bilingual teaching aid to project during organic chemistry, analytical chemistry, and pharmacology lectures. Simplifies explaining structure-activity relationships (SAR), drug-likeness filters, and homologous chemical families.
Laboratory Safety & Occupational Health Officers
Provides instant access to H and P statements, toxicity pictograms, and NFPA 704 fire and reactivity levels directly from fume hoods before handling volatile, corrosive, or flammable reagents.
Medicinal Chemists & Cheminformatics Researchers
Enables standardizing InChIKey and SMILES notations, inspecting ChEMBL binding affinity records (IC50, Ki, EC50 values against human or pathogen targets), and computing Morgan ECFP4 fingerprint similarity metrics.
Featured Molecules & Benchmark Comparisons
Access in-depth dossiers for benchmark chemical compounds or explore pre-configured comparative analyses.
Aspirin
C₉H₈O₄Analgesic / NSAID · 180.16 g/mol
Caffeine
C₈H₁₀N₄O₂Stimulant alkaloid · 194.19 g/mol
Ibuprofen
C₁₃H₁₈O₂Anti-inflammatory NSAID · 206.28 g/mol
Paracetamol
C₈H₉NO₂Analgesic & antipyretic · 151.16 g/mol
Dopamine
C₈H₁₁NO₂Catecholamine neurotransmitter · 153.18 g/mol
Glucose
C₆H₁₂O₆Essential monosaccharide · 180.16 g/mol
Scientific Sources & Methodological Rigor
ChemAtlas integrates authoritative, peer-reviewed biomedical and cheminformatics data repositories under open standards.
PubChem (NIH / NLM)
The world's largest open chemical information repository, curated by the US National Institutes of Health. Delivers canonical identifiers, PUG-View safety dossiers, and indexed literature citations.
ChEMBL (EMBL-EBI)
A manually curated bioactivity database from the European Bioinformatics Institute, aggregating millions of quantified small-molecule interactions with therapeutic drug targets.
RDKit Cheminformatics
The leading open-source cheminformatics toolkit for rigorous calculation of physicochemical properties, Morgan molecular fingerprints, and stereochemically accurate 2D vector depiction.
GHS & NFPA 704 Standards
Globally harmonized classification guidelines established by the United Nations (GHS) alongside the standard hazard identification system created by the National Fire Protection Association.
Frequently Asked Questions About ChemAtlas
Clear answers regarding platform features, data sources, and academic considerations.
What is ChemAtlas and how does it differ from PubChem or ChemSpider?
ChemAtlas is an open chemical and cheminformatics atlas with native bilingual support (Spanish and English) designed to overcome language barriers in chemical education and research. It unifies PubChem experimental properties, ChEMBL pharmacological bioactivity, real-time RDKit algorithmic computation, molecular comparison, and downloadable PDF safety and property dossiers into a modern, responsive web application.
Can I search for a compound without knowing its systematic IUPAC or English name?
Yes. ChemAtlas features an extensive Spanish/English chemical resolver. You can search using common or generic Spanish names (e.g., 'ácido acetilsalicílico', 'etanol', 'paracetamol', 'glucosa'), commercial synonyms, or structural representations including canonical SMILES (such as CC(=O)Oc1ccccc1C(=O)O) and standard InChIKeys.
What do Drug-Likeness metrics (Lipinski, Veber, QED) signify?
They are medicinal chemistry benchmarks used to assess whether a chemical compound has favorable oral bioavailability potential. Lipinski's Rule of 5 (Ro5) states that oral absorption is impaired if molecular weight exceeds 500 Da, LogP exceeds 5, or if there are more than 5 H-bond donors or 10 H-bond acceptors. Veber's rule evaluates rotatable bonds and polar surface area. QED summarizes overall pharmaceutical desirability on a 0 to 1 continuous scale.
Are the downloadable safety sheets equivalent to an official manufacturer SDS/MSDS?
No. Safety sheets generated by ChemAtlas summarize GHS pictograms, H/P hazard statements, and NFPA 704 ratings for educational and preliminary lab reference only. They do not replace the manufacturer's official Safety Data Sheet (SDS/MSDS) required by occupational health and safety regulations.
How is molecular similarity calculated in the comparator tool?
The comparator generates circular Morgan ECFP4 fingerprints (radius 2, 2048-bit binary vector) with RDKit. It evaluates the Tanimoto similarity coefficient (binary Jaccard index), which measures the shared fraction of sub-structural fragments between both molecules on a 0.0 to 1.0 scale.
Is ChemAtlas free to use for academic and research purposes?
Yes. ChemAtlas is completely open and free of charge for students, educators, and researchers worldwide. No account registration or subscription is required to perform searches, compare molecules, or download technical PDF reports.
Ready to explore molecular chemistry?
Start by searching any compound by name or use the comparator to analyze structural similarities.