EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KRN50N3Y2T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KRN50N3Y2T


InChI Key	NVBZUCIQNYPGCI-UHFFFAOYSA-N
Smiles	NCC1CCC(CC1)C(=O)c2ccc(CCC(O)=O)cc2
InChI	InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)

InChI Key

NVBZUCIQNYPGCI-UHFFFAOYSA-N

Smiles

NCC1CCC(CC1)C(=O)c2ccc(CCC(O)=O)cc2

InChI

InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)

Property Name	Value
Molecular Formula	C17H23N1O3
Molecular Weight	289.17
AlogP	2.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	80.39
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H23N1O3

Molecular Weight

289.17

AlogP

2.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

80.39

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	92071-51-7
NORMAN SUSDAT
FDA SRS	KRN50N3Y2T

Resources

Reference

CAS NUMBER

92071-51-7

NORMAN SUSDAT

FDA SRS

KRN50N3Y2T

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

ROTRAXATE

Structure

Physicochemical Descriptors

Cross References