EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2042278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2042278


InChI Key	WYTRKEWETULQOA-UHFFFAOYSA-N
Smiles	Oc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1N(=O)=O
InChI	InChI=1S/C13H7ClF3NO4/c14-9-5-7(13(15,16)17)1-4-12(9)22-8-2-3-10(18(20)21)11(19)6-8/h1-6,19H

InChI Key

WYTRKEWETULQOA-UHFFFAOYSA-N

Smiles

Oc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1N(=O)=O

InChI

InChI=1S/C13H7ClF3NO4/c14-9-5-7(13(15,16)17)1-4-12(9)22-8-2-3-10(18(20)21)11(19)6-8/h1-6,19H

Property Name	Value
Molecular Formula	C13H7Cl1F3N1O4
Molecular Weight	333.0
AlogP	4.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H7Cl1F3N1O4

Molecular Weight

333.0

AlogP

4.76

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	42874-63-5
NORMAN SUSDAT
PubChem	162064
ChemSpider	142333.0

Resources

Reference

CAS NUMBER

42874-63-5

NORMAN SUSDAT

PubChem

162064

ChemSpider

142333.0

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...

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

Last update: Monday, 3 November 2025

PHENOL, 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITRO-

Structure

Physicochemical Descriptors

Cross References