Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3.
Definition
Theophylline is the xanthine derivative that conforms to the formula:
Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a bronchodilator agent, a vasodilator agent, a drug metabolite, an anti-asthmatic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an immunomodulator, a muscle relaxant, an anti-inflammatory agent, an adenosine receptor antagonist, a fungal metabolite and a human blood serum metabolite.
Source: PubChem
US FDA substance register · UNII 0I55128JYK · registered name Theophylline anhydrous · single chemical substance
Cosmetic roles
Safety & regulatory references
- Banned
- ASEAN · Canada · European Union · United Kingdom · 유럽
Source: ASEAN Cosmetic Directive · EU Cosmetics Regulation · Health Canada Cosmetic Ingredient Hotlist · MFDS (Korea) cosmetic regulatory information · UK cosmetics regulations (OPSS)
Not classified under Korea’s toxic-substance GHS list · existing chemical substance
EU Cosmetics Regulation, Annex II (prohibited substances), entry 1710
Health Canada Cosmetic Ingredient Hotlist · prohibited in cosmetics
Reviewed by CIR: Safety Assessment of Methylxanthines as Used in Cosmetics
More data — names, identifiers, properties, test records, literature
Official labels & definitions
JCIA labelling name テオフィリン: 本品は、次の化学式で表されるキサンチン誘導体である。
Source: JCIA labelling names (Japan)
Names & identifiers
- CAS No.chemical registry number
- 58-55-9
- EC No.EU chemical inventory number
- 200-385-7
- DTXSIDUS EPA chemical ID
- DTXSID5021336
- DTXCIDUS EPA compound ID
- DTXCID001336
- IUPAC
- 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C7H8N4O2
- Molecular weight
- 180.167 g/mol
Measured properties
- Appearance
- Theophylline is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992) · Solid
- Odour
- Odorless · odourless
- Melting point
- 522 to 525 °F (NTP, 1992) · 273 °C
- Solubility
- 1 to 5 mg/mL at 70.7 °F (NTP, 1992) · 7360 mg/L (at 25 °C)
- Density
- g/cm³
- Stability
- Stable under recommended storage conditions.
- pH
- A saturated solution in water is faintly acid. · 8.60
- Dissociation constant
- 8.81 · pKa = 8.81
- Colour
- white
- Melting/freezing point
- 270~274 ℃
- Initial boiling point and range
- 454 ℃
- Vapour pressure
- (2E-8 (25℃))
- Water solubility
- 7360 ㎎/ℓ (25℃)
- n-Octanol/water partition coefficient (Kow)
- -0.0076 (23℃)
- Molecular weight
- 180.17
Values measured on the substance itself. The KOSHA data are a reference for writing and reviewing safety data sheets, not a specification for a commercial raw material.
Source: PubChem · KOSHA safety data sheets (Korea)
What products actually use it for
What the 3 products reported to the US EPA with this ingredient use it for. Products outside cosmetics are included, so the top few rows are its main uses.
- Humectant1
- Pharmaceutical (EPA)1
- Softener and conditioner1
Source: US EPA CompTox dashboard
Irritation and sensitisation studies
3 skin studies and 2 eye studies are on record.
The study conclusions largely agree (100%). These tests are on the raw material itself; irritation at the amount in a finished product is a different question.
See all 5 studies
- Not classified
Skin Irritation · Screening - Classification not possible
Skin Sensitization · Screening - Studies Indicate No Significant Irritation
skin irritation: in vivo · Screening · OECD Guideline 404 (Acute Dermal Irritation / Corrosion) according to - Not classified
Eye Irritation · Screening - Studies Indicate No Significant Irritation
eye irritation: in vivo · Screening · OECD Guideline 405 (Acute Eye Irritation / Corrosion) according to
Source: US EPA CompTox dashboard
Related literature
- Altered Theophylline Metabolism in Patients with Psoriasis · 1990
- THE EFFECT OF SUSTAINED‐RELEASE THEOPHYLLINE IN NOCTURNAL ASTHMA · 1991
- Preparation of theophylline transdermal patch and its release evaluation in vitro · 2005
- Coma Blisters in a Case of Fatal Theophylline Intoxication · 2002
- Evaluation of Transdermal Theophylline Pharmacokinetics in Neonates · 1993
Linked databases 28
- ASEAN Cosmetic Directive
- Australian Industrial Chemicals Inventory (AICIS)
- ChEBI
- ChEMBL
- China inventory of existing ingredients (IECIC)
- EU CosIng ingredient list 2
- EU Cosmetics Regulation
- EU prohibited substances (Annex II)
- Health Canada Cosmetic Ingredient Hotlist
- IARC carcinogen classification
- JCIA labelling names (Japan)
- Korea Cosmetic Association ingredient dictionary
- Korea toxic substances GHS register (NIER)
- KOSHA safety data sheets (Korea)
- MFDS (Korea) cosmetic ingredient register 2
- MFDS (Korea) cosmetic regulatory information 2 3
- NIST Chemistry WebBook
- PubChem 2
- Tlooto literature search 2 3 4 5
- UK cosmetics regulations (OPSS)
- UniChem cross-reference IDs
- US Cosmetic Ingredient Review (CIR) 2
- US EPA CompTox dashboard 2
- US EPA DSSTox chemical database
- US FDA substance registration (GSRS)
- US FDA Unique Ingredient Identifier (UNII)
- Wikidata
- Wikipedia · Korean · English · Japanese · Chinese