EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4QBJ98683M
EPA CompTox	DTXSID80166214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4QBJ98683M

EPA CompTox

DTXSID80166214


InChI Key	PJNSMUBMSNAEEN-AWEZNQCLSA-N
Smiles	CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2
InChI	InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1

InChI Key

PJNSMUBMSNAEEN-AWEZNQCLSA-N

Smiles

CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2

InChI

InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1

Property Name	Value
Molecular Formula	C17H22N2O4
Molecular Weight	318.16
AlogP	1.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	79.2
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H22N2O4

Molecular Weight

318.16

AlogP

1.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

79.2

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	157115-85-0
NORMAN SUSDAT
FDA SRS	4QBJ98683M
PubChem	180496
ChemSpider	157065.0

Resources

Reference

CAS NUMBER

157115-85-0

NORMAN SUSDAT

FDA SRS

4QBJ98683M

PubChem

180496

ChemSpider

157065.0

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

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Structure

Physicochemical Descriptors

Cross References