EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4J65U11MFV
EPA CompTox	DTXSID2066307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4J65U11MFV

EPA CompTox

DTXSID2066307


InChI Key	VSSGEWPIFHKREK-UHFFFAOYSA-N
Smiles	OCCN1CCC(CCCC2CCN(CCO)CC2)CC1
InChI	InChI=1S/C17H34N2O2/c20-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-21/h16-17,20-21H,1-15H2

InChI Key

VSSGEWPIFHKREK-UHFFFAOYSA-N

Smiles

OCCN1CCC(CCCC2CCN(CCO)CC2)CC1

InChI

InChI=1S/C17H34N2O2/c20-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-21/h16-17,20-21H,1-15H2

Property Name	Value
Molecular Formula	C17H34N2O2
Molecular Weight	298.26
AlogP	1.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	46.94
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H34N2O2

Molecular Weight

298.26

AlogP

1.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

46.94

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	18073-84-2
NORMAN SUSDAT
FDA SRS	4J65U11MFV
PubChem	87445
ChemSpider	78879.0

Resources

Reference

CAS NUMBER

18073-84-2

NORMAN SUSDAT

FDA SRS

4J65U11MFV

PubChem

87445

ChemSpider

78879.0

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-PIPERIDINEETHANOL, 4,4'-(1,3-PROPANEDIYL)BIS-

Structure

Physicochemical Descriptors

Cross References