EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Drinking Water Chemicals ; Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID6023997

Keyword(s):

Indoor Environment Substances ; Drinking Water Chemicals ; Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID6023997


InChI Key	ZXQYGBMAQZUVMI-UNOMPAQXSA-N
Smiles	CC1(C)C(C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-

InChI Key

ZXQYGBMAQZUVMI-UNOMPAQXSA-N

Smiles

CC1(C)C(C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

InChI

InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-

Property Name	Value
Molecular Formula	C23H19Cl1F3N1O3
Molecular Weight	449.1
AlogP	6.54
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	59.32
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H19Cl1F3N1O3

Molecular Weight

449.1

AlogP

6.54

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

59.32

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	68085-85-8
NORMAN SUSDAT
PubChem	5281873
ChemSpider	4445166.0

Resources

Reference

CAS NUMBER

68085-85-8

NORMAN SUSDAT

PubChem

5281873

ChemSpider

4445166.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

ALPHA-CYHALOTHRIN

Structure

Physicochemical Descriptors

Cross References