EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NH99Y5GNF7
EPA CompTox	DTXSID40235339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NH99Y5GNF7

EPA CompTox

DTXSID40235339


InChI Key	VKXQZROIIKPELG-UHFFFAOYSA-N
Smiles	COC1=CC(NCCCCCNC(C)C)=C2N=CC=CC2=C1
InChI	InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3

InChI Key

VKXQZROIIKPELG-UHFFFAOYSA-N

Smiles

COC1=CC(NCCCCCNC(C)C)=C2N=CC=CC2=C1

InChI

InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C18H27N3O
Molecular Weight	301.22
AlogP	3.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	46.18
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H27N3O

Molecular Weight

301.22

AlogP

3.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

46.18

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	86-78-2
NORMAN SUSDAT
FDA SRS	NH99Y5GNF7
PubChem	21558
ChemSpider	20262.0

Resources

Reference

CAS NUMBER

86-78-2

NORMAN SUSDAT

FDA SRS

NH99Y5GNF7

PubChem

21558

ChemSpider

20262.0

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

PENTAQUINE

Structure

Physicochemical Descriptors

Cross References