EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067436

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067436


InChI Key	MYVMMXACRYYJJK-UHFFFAOYSA-N
Smiles	CCCN(CCC)c1c(cc(c(Cl)c1N(=O)=O)C(F)(F)F)N(=O)=O
InChI	InChI=1S/C13H15ClF3N3O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(15,16)17)10(14)12(11)20(23)24/h7H,3-6H2,1-2H3

InChI Key

MYVMMXACRYYJJK-UHFFFAOYSA-N

Smiles

CCCN(CCC)c1c(cc(c(Cl)c1N(=O)=O)C(F)(F)F)N(=O)=O

InChI

InChI=1S/C13H15ClF3N3O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(15,16)17)10(14)12(11)20(23)24/h7H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C13H15Cl1F3N3O4
Molecular Weight	369.07
AlogP	4.8
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	89.52
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H15Cl1F3N3O4

Molecular Weight

369.07

AlogP

4.8

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

89.52

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	29091-20-1
NORMAN SUSDAT
PubChem	94399
ChemSpider	85191.0

Resources

Reference

CAS NUMBER

29091-20-1

NORMAN SUSDAT

PubChem

94399

ChemSpider

85191.0

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

BENZENAMINE, 3-CHLORO-2,6-DINITRO-N,N-DIPROPYL-4-(TRIFLUOROMETHYL)-

Structure

Physicochemical Descriptors

Cross References