EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZFF86Y4NA6
EPA CompTox	DTXSID6041927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZFF86Y4NA6

EPA CompTox

DTXSID6041927


InChI Key	BBXXLROWFHWFQY-UHFFFAOYSA-N
Smiles	CCCCc1c(C)[nH]c(NCC)nc1=O
InChI	InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

InChI Key

BBXXLROWFHWFQY-UHFFFAOYSA-N

Smiles

CCCCc1c(C)[nH]c(NCC)nc1=O

InChI

InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

Property Name	Value
Molecular Formula	C11H19N3O1
Molecular Weight	209.15
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	61.27
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H19N3O1

Molecular Weight

209.15

AlogP

1.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

61.27

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	23947-60-6
NORMAN SUSDAT
FDA SRS	ZFF86Y4NA6
PubChem	32152
ChemSpider	29820.0

Resources

Reference

CAS NUMBER

23947-60-6

NORMAN SUSDAT

FDA SRS

ZFF86Y4NA6

PubChem

32152

ChemSpider

29820.0

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

ETHIRIMOL

Structure

Physicochemical Descriptors

Cross References