EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9G4A3ET6XG
EPA CompTox	DTXSID30199153

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9G4A3ET6XG

EPA CompTox

DTXSID30199153


InChI Key	QZTWUDDGLIDXSE-UHFFFAOYSA-N
Smiles	[Cl-].Cc1c2ccncc2c(C)c2c1[nH]c1c2cc(O)cc1.[H+]
InChI	InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3

InChI Key

QZTWUDDGLIDXSE-UHFFFAOYSA-N

Smiles

[Cl-].Cc1c2ccncc2c(C)c2c1[nH]c1c2cc(O)cc1.[H+]

InChI

InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3

Property Name	Value
Molecular Formula	C17H14N2O1
Molecular Weight	262.11
AlogP	4.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	48.91
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H14N2O1

Molecular Weight

262.11

AlogP

4.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

48.91

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	51131-85-2
NORMAN SUSDAT
FDA SRS	9G4A3ET6XG
PubChem	91643
ChemSpider	82746.0

Resources

Reference

CAS NUMBER

51131-85-2

NORMAN SUSDAT

FDA SRS

9G4A3ET6XG

PubChem

91643

ChemSpider

82746.0

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

9-HYDROXYELLIPTICINE

Structure

Physicochemical Descriptors

Cross References