EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IS7C3GTW01

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IS7C3GTW01


InChI Key	BKRBRZLECKMEBD-UHFFFAOYSA-N
Smiles	CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C12
InChI	InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3

InChI Key

BKRBRZLECKMEBD-UHFFFAOYSA-N

Smiles

CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C12

InChI

InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3

Property Name	Value
Molecular Formula	C18H24N2O1
Molecular Weight	284.19
AlogP	3.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	39.26
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H24N2O1

Molecular Weight

284.19

AlogP

3.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

39.26

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	106498-99-1
NORMAN SUSDAT
FDA SRS	IS7C3GTW01

Resources

Reference

CAS NUMBER

106498-99-1

NORMAN SUSDAT

FDA SRS

IS7C3GTW01

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

VINTOPEROL

Structure

Physicochemical Descriptors

Cross References