EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90619029

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90619029


InChI Key	BDTXJBWOCIFUMR-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2C3CC(CN(C3)C(=O)C(F)(F)F)c2cc1[N+]([O-])=O
InChI	InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

InChI Key

BDTXJBWOCIFUMR-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2C3CC(CN(C3)C(=O)C(F)(F)F)c2cc1[N+]([O-])=O

InChI

InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

Property Name	Value
Molecular Formula	C13H10F3N3O5
Molecular Weight	345.06
AlogP	2.48
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	106.59
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H10F3N3O5

Molecular Weight

345.06

AlogP

2.48

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

106.59

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	230615-59-5
NORMAN SUSDAT
PubChem	21864744
ChemSpider	10608834.0

Resources

Reference

CAS NUMBER

230615-59-5

NORMAN SUSDAT

PubChem

21864744

ChemSpider

10608834.0

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

1-(7,8-DINITRO-1,2,4,5-TETRAHYDRO-3H-1,5-METHANO-3-BENZAZEPIN-3-YL)-2,2,2-TRIFLUOROETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References