EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	131B408RZI
EPA CompTox	DTXSID4057760

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

131B408RZI

EPA CompTox

DTXSID4057760


InChI Key	WUSAVCGXMSWMQM-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1
InChI	InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-10-15(21-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,20)

InChI Key

WUSAVCGXMSWMQM-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1

InChI

InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-10-15(21-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,20)

Property Name	Value
Molecular Formula	C17H28N2O2
Molecular Weight	292.22
AlogP	4.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	56.55
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H28N2O2

Molecular Weight

292.22

AlogP

4.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

56.55

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	519-88-0
NORMAN SUSDAT
FDA SRS	131B408RZI
PubChem	10616
ChemSpider	10171.0

Resources

Reference

CAS NUMBER

519-88-0

NORMAN SUSDAT

FDA SRS

131B408RZI

PubChem

10616

ChemSpider

10171.0

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

AMBUCETAMIDE

Structure

Physicochemical Descriptors

Cross References