EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X2NM84QRZ0
EPA CompTox	DTXSID40191527

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X2NM84QRZ0

EPA CompTox

DTXSID40191527


InChI Key	XRIHTJYXIHOBDQ-UHFFFAOYSA-N
Smiles	Cc1ccc(C(=O)[O-])c(=O)[nH]1
InChI	InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)

InChI Key

XRIHTJYXIHOBDQ-UHFFFAOYSA-N

Smiles

Cc1ccc(C(=O)[O-])c(=O)[nH]1

InChI

InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)

Property Name	Value
Molecular Formula	C7H7N1O3
Molecular Weight	153.04
AlogP	0.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.42
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7N1O3

Molecular Weight

153.04

AlogP

0.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.42

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	38116-61-9
NORMAN SUSDAT
FDA SRS	X2NM84QRZ0
PubChem	94960
ChemSpider	85682.0

Resources

Reference

CAS NUMBER

38116-61-9

NORMAN SUSDAT

FDA SRS

X2NM84QRZ0

PubChem

94960

ChemSpider

85682.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-HYDROXY-6-METHYLPYRIDINE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References