EcoDrugPlus


Synonyms	Decamethrin Deltamethrin
Molecule Category	Free-form
UNII	2JTS8R821G
EPA CompTox	DTXSID8020381
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Decamethrin

Deltamethrin

Molecule Category

Free-form

UNII

2JTS8R821G

EPA CompTox

DTXSID8020381

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	OWZREIFADZCYQD-NSHGMRRFSA-N
Smiles	CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2
InChI	InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

InChI Key

OWZREIFADZCYQD-NSHGMRRFSA-N

Smiles

CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2

InChI

InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

Property Name	Value
Molecular Formula	C22H19Br2NO3
Molecular Weight	505.2
AlogP	5.52
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	59.32
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H19Br2NO3

Molecular Weight

505.2

AlogP

5.52

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

59.32

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	52918-63-5
ChEMBL	CHEMBL1593566
FDA SRS	2JTS8R821G
PubChem	40585
SureChEMBL	SCHEMBL22196
ZINC	ZINC01532094

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

DELTAMETHRIN

Structure

Physicochemical Descriptors

Cross References