EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IJI5J414Q6
EPA CompTox	DTXSID1034210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IJI5J414Q6

EPA CompTox

DTXSID1034210


InChI Key	RSVPPPHXAASNOL-UHFFFAOYSA-N
Smiles	CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
InChI	InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3

InChI Key

RSVPPPHXAASNOL-UHFFFAOYSA-N

Smiles

CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

InChI

InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3

Property Name	Value
Molecular Formula	C13H17F3N4O4
Molecular Weight	350.12
AlogP	3.73
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	115.54
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H17F3N4O4

Molecular Weight

350.12

AlogP

3.73

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

115.54

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	29091-21-2
NORMAN SUSDAT
FDA SRS	IJI5J414Q6
PubChem	34469
ChemSpider	31719.0

Resources

Reference

CAS NUMBER

29091-21-2

NORMAN SUSDAT

FDA SRS

IJI5J414Q6

PubChem

34469

ChemSpider

31719.0

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

PRODIAMINE

Structure

Physicochemical Descriptors

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