EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	136B46378D
EPA CompTox	DTXSID4060105

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

136B46378D

EPA CompTox

DTXSID4060105


InChI Key	PQJZHMCWDKOPQG-UHFFFAOYSA-N
Smiles	OC(=O)C(=O)Nc1ccccc1
InChI	InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)

InChI Key

PQJZHMCWDKOPQG-UHFFFAOYSA-N

Smiles

OC(=O)C(=O)Nc1ccccc1

InChI

InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C8H7N1O3
Molecular Weight	165.04
AlogP	0.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	66.4
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7N1O3

Molecular Weight

165.04

AlogP

0.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

66.4

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	500-72-1
NORMAN SUSDAT
FDA SRS	136B46378D
PubChem	10378
ChemSpider	9950.0

Resources

Reference

CAS NUMBER

500-72-1

NORMAN SUSDAT

FDA SRS

136B46378D

PubChem

10378

ChemSpider

9950.0

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

ACETIC ACID, OXO(PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References