EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4A8HC6M4AL
EPA CompTox	DTXSID10181713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4A8HC6M4AL

EPA CompTox

DTXSID10181713


InChI Key	SILRCGDPZGQJOQ-UHFFFAOYSA-N
Smiles	Cc1cccc(C)c1NC(=O)C1CCCCN1
InChI	InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)

InChI Key

SILRCGDPZGQJOQ-UHFFFAOYSA-N

Smiles

Cc1cccc(C)c1NC(=O)C1CCCCN1

InChI

InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H20N2O1
Molecular Weight	232.16
AlogP	3.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.62
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H20N2O1

Molecular Weight

232.16

AlogP

3.03

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.62

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	27262-40-4
NORMAN SUSDAT
FDA SRS	4A8HC6M4AL
PubChem	115282
ChemSpider	103144.0

Resources

Reference

CAS NUMBER

27262-40-4

NORMAN SUSDAT

FDA SRS

4A8HC6M4AL

PubChem

115282

ChemSpider

103144.0

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

2',6'-PIPECOLOXYLIDIDE, (+)-

Structure

Physicochemical Descriptors

Cross References