EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40232808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40232808


InChI Key	AVCGPTONQJCRMU-UHFFFAOYSA-N
Smiles	CC(=O)OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F
InChI	InChI=1S/C30H29ClF5NO2/c1-20(38)39-29(23-8-13-28(31)27(19-23)30(34,35)36)14-17-37(18-15-29)16-2-3-26(21-4-9-24(32)10-5-21)22-6-11-25(33)12-7-22/h4-13,19,26H,2-3,14-18H2,1H3

InChI Key

AVCGPTONQJCRMU-UHFFFAOYSA-N

Smiles

CC(=O)OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F

InChI

InChI=1S/C30H29ClF5NO2/c1-20(38)39-29(23-8-13-28(31)27(19-23)30(34,35)36)14-17-37(18-15-29)16-2-3-26(21-4-9-24(32)10-5-21)22-6-11-25(33)12-7-22/h4-13,19,26H,2-3,14-18H2,1H3

Property Name	Value
Molecular Formula	C30H29Cl1F5N1O2
Molecular Weight	565.18
AlogP	8.1
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	29.54
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H29Cl1F5N1O2

Molecular Weight

565.18

AlogP

8.1

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

29.54

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	83918-76-7
NORMAN SUSDAT
PubChem	4127338
ChemSpider	3340371.0

Resources

Reference

CAS NUMBER

83918-76-7

NORMAN SUSDAT

PubChem

4127338

ChemSpider

3340371.0

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...

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Last update: Monday, 3 November 2025

1-(4,4-BIS(4-FLUOROPHENYL)BUTYL)-4-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)PIPERIDIN-4-YL ACETATE

Structure

Physicochemical Descriptors

Cross References