EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RW7PN4BLDJ
EPA CompTox	DTXSID5045677

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RW7PN4BLDJ

EPA CompTox

DTXSID5045677


InChI Key	TVZCRIROJQEVOT-CABCVRRESA-N
Smiles	CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N
InChI	InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1

InChI Key

TVZCRIROJQEVOT-CABCVRRESA-N

Smiles

CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N

InChI

InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1

Property Name	Value
Molecular Formula	C16H18N2O3
Molecular Weight	286.13
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	73.56
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H18N2O3

Molecular Weight

286.13

AlogP

1.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

73.56

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94535-50-9
NORMAN SUSDAT
FDA SRS	RW7PN4BLDJ

Resources

Reference

CAS NUMBER

94535-50-9

NORMAN SUSDAT

FDA SRS

RW7PN4BLDJ

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

LEVCROMAKALIM

Structure

Physicochemical Descriptors

Cross References