EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7UYL6N5J89
EPA CompTox	DTXSID80197785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7UYL6N5J89

EPA CompTox

DTXSID80197785


InChI Key	XNZFFRJWTVYMBF-UHFFFAOYSA-N
Smiles	CN1CCc2cc3c(OCO3)cc2C1
InChI	InChI=1S/C11H13NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3

InChI Key

XNZFFRJWTVYMBF-UHFFFAOYSA-N

Smiles

CN1CCc2cc3c(OCO3)cc2C1

InChI

InChI=1S/C11H13NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3

Property Name	Value
Molecular Formula	C11H13N1O2
Molecular Weight	191.09
AlogP	1.4
Hydrogen Bond Acceptor	3.0
Polar Surface Area	21.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N1O2

Molecular Weight

191.09

AlogP

1.4

Hydrogen Bond Acceptor

3.0

Polar Surface Area

21.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	494-55-3
NORMAN SUSDAT
FDA SRS	7UYL6N5J89
PubChem	22301
ChemSpider	20932.0

Resources

Reference

CAS NUMBER

494-55-3

NORMAN SUSDAT

FDA SRS

7UYL6N5J89

PubChem

22301

ChemSpider

20932.0

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

HYDROHYDRASTININE

Structure

Physicochemical Descriptors

Cross References