EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RMS9L2C68R
EPA CompTox	DTXSID30240674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RMS9L2C68R

EPA CompTox

DTXSID30240674


InChI Key	AIKJZSWXLMBBJK-UHFFFAOYSA-N
Smiles	COC(=O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
InChI	InChI=1S/C17H9Cl2F3O2/c1-24-16(23)14-7-13-12(5-9(18)6-15(13)19)11-4-8(17(20,21)22)2-3-10(11)14/h2-7H,1H3

InChI Key

AIKJZSWXLMBBJK-UHFFFAOYSA-N

Smiles

COC(=O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F

InChI

InChI=1S/C17H9Cl2F3O2/c1-24-16(23)14-7-13-12(5-9(18)6-15(13)19)11-4-8(17(20,21)22)2-3-10(11)14/h2-7H,1H3

Property Name	Value
Molecular Formula	C17H9Cl2F3O2
Molecular Weight	371.99
AlogP	6.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H9Cl2F3O2

Molecular Weight

371.99

AlogP

6.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94133-65-0
NORMAN SUSDAT
FDA SRS	RMS9L2C68R
PubChem	44148886
ChemSpider	21166841.0

Resources

Reference

CAS NUMBER

94133-65-0

NORMAN SUSDAT

FDA SRS

RMS9L2C68R

PubChem

44148886

ChemSpider

21166841.0

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

METHYL 1,3-DICHLORO-6-(TRIFLUOROMETHYL)PHENANTHREN-9-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References