EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T278MY2TG5
EPA CompTox	DTXSID7063506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T278MY2TG5

EPA CompTox

DTXSID7063506


InChI Key	VZDNXXPBYLGWOS-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=CC=C1)N
InChI	InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3

InChI Key

VZDNXXPBYLGWOS-UHFFFAOYSA-N

Smiles

COC(=O)C1=CC(=CC=C1)N

InChI

InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3

Property Name	Value
Molecular Formula	C8H9N1O2
Molecular Weight	151.06
AlogP	1.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.32
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O2

Molecular Weight

151.06

AlogP

1.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

52.32

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4518-10-9
NORMAN SUSDAT
FDA SRS	T278MY2TG5
PubChem	78274
ChemSpider	70646.0

Resources

Reference

CAS NUMBER

4518-10-9

NORMAN SUSDAT

FDA SRS

T278MY2TG5

PubChem

78274

ChemSpider

70646.0

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

BENZOIC ACID, 3-AMINO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References