UCSF

ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Synonyms (8)
Vendors (1)
Annotations (7)
Representations (1)
Notes (1)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (20)

ZINC04480365

4480365

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
December 4^th, 2005	22	No

Popular Name: (+)-trans-allethrin (+)-trans-allethrin

Find On: PubMed — Wikipedia — Google

CAS Number: 28434-00-6

Other Names:

(+)-trans-(S)-allethrin

(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; (S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate; S-bioallethrin; bioallethrin S-cyclopentenyl; bioallethrin S-cyclop

(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate;(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate; S-bioallethrin; bioallethrin S-cyclopentenyl; bioallethrin S-cyclope

2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester; 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate; 3-allyl-2-methy

2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Ark Pharm Building Blocks
- AK129243

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	11.98	-7.22	0	3	0	43	302.414	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
PUBCHEM_PATENT_ID	EP0018894A1; EP0592535B1; EP0805625A1; EP0805625B1; US3966902; US4308258; US4320126; US4326058; US4356187; US5178871; US5773016; US6074656; WO1996022686A1	IBM Patent Data

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (8)
Vendors (1)
Annotations (7)
Representations (1)
Notes (1)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (20)