EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40459831

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40459831


InChI Key	GAJBLKYYDVECGZ-UHFFFAOYSA-N
Smiles	O=C(OCC(C)C)N1C(CCO)CCCC1
InChI	InChI=1S/C12H23NO3/c1-10(2)9-16-12(15)13-7-4-3-5-11(13)6-8-14/h10-11,14H,3-9H2,1-2H3

InChI Key

GAJBLKYYDVECGZ-UHFFFAOYSA-N

Smiles

O=C(OCC(C)C)N1C(CCO)CCCC1

InChI

InChI=1S/C12H23NO3/c1-10(2)9-16-12(15)13-7-4-3-5-11(13)6-8-14/h10-11,14H,3-9H2,1-2H3

Property Name	Value
Molecular Formula	C12H23N1O3
Molecular Weight	229.17
AlogP	2.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H23N1O3

Molecular Weight

229.17

AlogP

2.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	119515-25-2
NORMAN SUSDAT
PubChem	11241679
ChemSpider	9416716.0

Resources

Reference

CAS NUMBER

119515-25-2

NORMAN SUSDAT

PubChem

11241679

ChemSpider

9416716.0

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-PIPERIDINECARBOXYLIC ACID, 2-(2-HYDROXYETHYL)-, 2-METHYLPROPYL ESTER

Structure

Physicochemical Descriptors

Cross References