EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Neurotoxin
Molecule Category	Free-form
UNII	GOI9BD654Y
EPA CompTox	DTXSID1034501

Keyword(s):

Drinking Water Chemicals ; Human Neurotoxin

Molecule Category

Free-form

UNII

GOI9BD654Y

EPA CompTox

DTXSID1034501


InChI Key	ZXQYGBMAQZUVMI-GCMPRSNUSA-N
Smiles	CC1(C)[C@@H](C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=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-/t17-,18+,20-/m0/s1

InChI Key

ZXQYGBMAQZUVMI-GCMPRSNUSA-N

Smiles

CC1(C)[C@@H](C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=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-/t17-,18+,20-/m0/s1

Property Name	Value
Molecular Formula	C23H19ClF3NO3
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

C23H19ClF3NO3

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	76703-62-3
NORMAN SUSDAT
FDA SRS	GOI9BD654Y
PubChem	6435500
ChemSpider	4940261.0

Resources

Reference

CAS NUMBER

76703-62-3

NORMAN SUSDAT

FDA SRS

GOI9BD654Y

PubChem

6435500

ChemSpider

4940261.0

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

GAMMA-CYHALOTHRIN

Structure

Physicochemical Descriptors

Cross References