EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6048171

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6048171


InChI Key	GJRPAGNTTAPJCC-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F
InChI	InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

InChI Key

GJRPAGNTTAPJCC-UHFFFAOYSA-N

Smiles

CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F

InChI

InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

Property Name	Value
Molecular Formula	C30H22Cl1F3N2O2
Molecular Weight	534.13
AlogP	8.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	48.97
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H22Cl1F3N2O2

Molecular Weight

534.13

AlogP

8.73

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

48.97

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	146011-65-6
NORMAN SUSDAT
PubChem	9850056
ChemSpider	8025769.0

Resources

Reference

CAS NUMBER

146011-65-6

NORMAN SUSDAT

PubChem

9850056

ChemSpider

8025769.0

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

FR145237

Structure

Physicochemical Descriptors

Cross References