EcoDrugPlus


Synonyms	DA 688 DA-688 Gefanil Gefarnate
Status
Molecule Category	Free-form
ATC	A02BX07
UNII	1ISE2Y6ULA
EPA CompTox	DTXSID0048636

Synonyms

DA 688

DA-688

Gefanil

Gefarnate

Status

Molecule Category

Free-form

ATC

A02BX07

UNII

1ISE2Y6ULA

EPA CompTox

DTXSID0048636


InChI Key	ZPACYDRSPFRDHO-ROBAGEODSA-N
Smiles	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C
InChI	InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+

InChI Key

ZPACYDRSPFRDHO-ROBAGEODSA-N

Smiles

CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C

InChI

InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+

Property Name	Value
Molecular Formula	C27H44O2
Molecular Weight	400.65
AlogP	8.42
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H44O2

Molecular Weight

400.65

AlogP

8.42

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

29.0

Resources	Reference
ChEBI	31646
ChEMBL	CHEMBL2105085
DrugBank	DB12079
DrugCentral	1281
FDA SRS	1ISE2Y6ULA
PubChem	5282182
SureChEMBL	SCHEMBL148495
ZINC	ZINC000003872668

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

GEFARNATE

Structure

Physicochemical Descriptors

Cross References