EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HU74W6CCX9
EPA CompTox	DTXSID60292303

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HU74W6CCX9

EPA CompTox

DTXSID60292303


InChI Key	SXOPCLUOUFQBJV-UHFFFAOYSA-N
Smiles	COC1=CC=CC(=C1N)C(=O)O
InChI	InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

InChI Key

SXOPCLUOUFQBJV-UHFFFAOYSA-N

Smiles

COC1=CC=CC(=C1N)C(=O)O

InChI

InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H9N1O3
Molecular Weight	167.06
AlogP	0.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	72.55
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O3

Molecular Weight

167.06

AlogP

0.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

72.55

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3177-80-8
NORMAN SUSDAT
FDA SRS	HU74W6CCX9
PubChem	255720
ChemSpider	224233.0

Resources

Reference

CAS NUMBER

3177-80-8

NORMAN SUSDAT

FDA SRS

HU74W6CCX9

PubChem

255720

ChemSpider

224233.0

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-AMINO-3-METHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References