EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GJD87S7ZH6
EPA CompTox	DTXSID0058148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GJD87S7ZH6

EPA CompTox

DTXSID0058148


InChI Key	CGTWCAVZZBLHQH-UHFFFAOYNA-N
Smiles	CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1
InChI	InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3/t23-,25+/m0/s1

InChI Key

CGTWCAVZZBLHQH-UHFFFAOYNA-N

Smiles

CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1

InChI

InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3/t23-,25+/m0/s1

Property Name	Value
Molecular Formula	C26H21Cl2N1O4
Molecular Weight	481.08
AlogP	6.5
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	68.55
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H21Cl2N1O4

Molecular Weight

481.08

AlogP

6.5

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

68.55

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	63935-38-6
NORMAN SUSDAT
FDA SRS	GJD87S7ZH6
ChemSpider	82789.0

Resources

Reference

CAS NUMBER

63935-38-6

NORMAN SUSDAT

FDA SRS

GJD87S7ZH6

ChemSpider

82789.0

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, 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, 3 November 2025

CYCLOPROTHRIN

Structure

Physicochemical Descriptors

Cross References