EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T53WTA6FVG
EPA CompTox	DTXSID5070529

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T53WTA6FVG

EPA CompTox

DTXSID5070529


InChI Key	HFRRJDNGAZANLR-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(C(=O)O)c(c1)C(=O)O
InChI	InChI=1S/C10H9NO5/c1-5(12)11-6-2-3-7(9(13)14)8(4-6)10(15)16/h2-4H,1H3,(H,11,12)(H,13,14)(H,15,16)

InChI Key

HFRRJDNGAZANLR-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(C(=O)O)c(c1)C(=O)O

InChI

InChI=1S/C10H9NO5/c1-5(12)11-6-2-3-7(9(13)14)8(4-6)10(15)16/h2-4H,1H3,(H,11,12)(H,13,14)(H,15,16)

Property Name	Value
Molecular Formula	C10H9N1O5
Molecular Weight	223.05
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	107.19
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H9N1O5

Molecular Weight

223.05

AlogP

1.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

107.19

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	67614-42-0
NORMAN SUSDAT
FDA SRS	T53WTA6FVG
PubChem	105480
ChemSpider	95126.0

Resources

Reference

CAS NUMBER

67614-42-0

NORMAN SUSDAT

FDA SRS

T53WTA6FVG

PubChem

105480

ChemSpider

95126.0

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

4-(ACETYLAMINO)PHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References