EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6L6Y39XT2Z
EPA CompTox	DTXSID40162974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6L6Y39XT2Z

EPA CompTox

DTXSID40162974


InChI Key	POTVAILTNPOQJH-UHFFFAOYSA-N
Smiles	C[NH+](C)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
InChI	InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3

InChI Key

POTVAILTNPOQJH-UHFFFAOYSA-N

Smiles

C[NH+](C)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2

InChI

InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3

Property Name	Value
Molecular Formula	C18H20N2O1
Molecular Weight	280.16
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	28.26
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H20N2O1

Molecular Weight

280.16

AlogP

3.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

28.26

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1453-97-0
NORMAN SUSDAT
FDA SRS	6L6Y39XT2Z
PubChem	73814
ChemSpider	66449.0

Resources

Reference

CAS NUMBER

1453-97-0

NORMAN SUSDAT

FDA SRS

6L6Y39XT2Z

PubChem

73814

ChemSpider

66449.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-BENZYLOXYGRAMINE

Structure

Physicochemical Descriptors

Cross References