EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7145G6817J
EPA CompTox	DTXSID10191973

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7145G6817J

EPA CompTox

DTXSID10191973


InChI Key	PDJZPNKVLDWEKI-GOEBONIOSA-N
Smiles	CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1
InChI	InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1

InChI Key

PDJZPNKVLDWEKI-GOEBONIOSA-N

Smiles

CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1

InChI

InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1

Property Name	Value
Molecular Formula	C16H21N1O2
Molecular Weight	259.16
AlogP	2.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H21N1O2

Molecular Weight

259.16

AlogP

2.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.33

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	38677-94-0
NORMAN SUSDAT
FDA SRS	7145G6817J
PubChem	162321
ChemSpider	142535.0

Resources

Reference

CAS NUMBER

38677-94-0

NORMAN SUSDAT

FDA SRS

7145G6817J

PubChem

162321

ChemSpider

142535.0

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

NORTILIDINE

Structure

Physicochemical Descriptors

Cross References