EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90239887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90239887


InChI Key	OSBBKIWWPCSOKN-UHFFFAOYSA-N
Smiles	O=C(CCCCCCCCCCN1CCCC1)N1CCCC1
InChI	InChI=1S/C19H36N2O/c22-19(21-17-11-12-18-21)13-7-5-3-1-2-4-6-8-14-20-15-9-10-16-20/h1-18H2

InChI Key

OSBBKIWWPCSOKN-UHFFFAOYSA-N

Smiles

O=C(CCCCCCCCCCN1CCCC1)N1CCCC1

InChI

InChI=1S/C19H36N2O/c22-19(21-17-11-12-18-21)13-7-5-3-1-2-4-6-8-14-20-15-9-10-16-20/h1-18H2

Property Name	Value
Molecular Formula	C19H36N2O1
Molecular Weight	308.28
AlogP	4.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	23.55
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H36N2O1

Molecular Weight

308.28

AlogP

4.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

23.55

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	93918-93-5
NORMAN SUSDAT
PubChem	3022907
ChemSpider	2289280.0

Resources

Reference

CAS NUMBER

93918-93-5

NORMAN SUSDAT

PubChem

3022907

ChemSpider

2289280.0

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...

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Last update: Monday, 3 November 2025

1-(1-OXO-11-(1-PYRROLIDINYL)UNDECYL)PYRROLIDINE

Structure

Physicochemical Descriptors

Cross References