EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6QJT7K2GZG
EPA CompTox	DTXSID40151989

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6QJT7K2GZG

EPA CompTox

DTXSID40151989


InChI Key	MXNVEJDRXSFZQB-UHFFFAOYSA-N
Smiles	OC(=O)c1c(O)cnc2c1cccc2
InChI	InChI=1S/C10H7NO3/c12-8-5-11-7-4-2-1-3-6(7)9(8)10(13)14/h1-5,12H,(H,13,14)

InChI Key

MXNVEJDRXSFZQB-UHFFFAOYSA-N

Smiles

OC(=O)c1c(O)cnc2c1cccc2

InChI

InChI=1S/C10H7NO3/c12-8-5-11-7-4-2-1-3-6(7)9(8)10(13)14/h1-5,12H,(H,13,14)

Property Name	Value
Molecular Formula	C10H7N1O3
Molecular Weight	189.04
AlogP	1.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.42
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H7N1O3

Molecular Weight

189.04

AlogP

1.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.42

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	118-13-8
NORMAN SUSDAT
FDA SRS	6QJT7K2GZG
PubChem	8352
ChemSpider	8049.0

Resources

Reference

CAS NUMBER

118-13-8

NORMAN SUSDAT

FDA SRS

6QJT7K2GZG

PubChem

8352

ChemSpider

8049.0

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

CINCHONINIC ACID, 3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References