EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2028018

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2028018


InChI Key	PSWSPFSDVZVVDC-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1N(=O)=O
InChI	InChI=1S/C15H9ClF3NO5/c1-8(21)24-14-7-10(3-4-12(14)20(22)23)25-13-5-2-9(6-11(13)16)15(17,18)19/h2-7H,1H3

InChI Key

PSWSPFSDVZVVDC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C15H9ClF3NO5/c1-8(21)24-14-7-10(3-4-12(14)20(22)23)25-13-5-2-9(6-11(13)16)15(17,18)19/h2-7H,1H3

Property Name	Value
Molecular Formula	C15H9Cl1F3N1O5
Molecular Weight	375.01
AlogP	4.98
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	78.67
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H9Cl1F3N1O5

Molecular Weight

375.01

AlogP

4.98

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

78.67

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	50594-44-0
NORMAN SUSDAT
PubChem	162090
ChemSpider	142355.0

Resources

Reference

CAS NUMBER

50594-44-0

NORMAN SUSDAT

PubChem

162090

ChemSpider

142355.0

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-, ACETATE (ESTER)

Structure

Physicochemical Descriptors

Cross References