EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90191092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90191092


InChI Key	XWCIHBWSVCHGIS-AWEZNQCLSA-N
Smiles	CCCCCCCCCCCOC(=O)C1CCC(=O)N1
InChI	InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-13-20-16(19)14-11-12-15(18)17-14/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1

InChI Key

XWCIHBWSVCHGIS-AWEZNQCLSA-N

Smiles

CCCCCCCCCCCOC(=O)C1CCC(=O)N1

InChI

InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-13-20-16(19)14-11-12-15(18)17-14/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1

Property Name	Value
Molecular Formula	C16H29N1O3
Molecular Weight	283.21
AlogP	4.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	58.89
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H29N1O3

Molecular Weight

283.21

AlogP

4.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

58.89

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	37673-24-8
NORMAN SUSDAT
PubChem	22840771
ChemSpider	18595077.0

Resources

Reference

CAS NUMBER

37673-24-8

NORMAN SUSDAT

PubChem

22840771

ChemSpider

18595077.0

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

UNDECYL 5-OXO-L-PROLINATE

Structure

Physicochemical Descriptors

Cross References