EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	470TN2GY8F
EPA CompTox	DTXSID40173505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

470TN2GY8F

EPA CompTox

DTXSID40173505


InChI Key	BXSCARJCEFJTJZ-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1Nc1cccc2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C21H13NO4/c23-19-12-6-1-2-7-13(12)20(24)18-15(19)9-5-11-17(18)22-16-10-4-3-8-14(16)21(25)26/h1-11,22H,(H,25,26)

InChI Key

BXSCARJCEFJTJZ-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1Nc1cccc2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C21H13NO4/c23-19-12-6-1-2-7-13(12)20(24)18-15(19)9-5-11-17(18)22-16-10-4-3-8-14(16)21(25)26/h1-11,22H,(H,25,26)

Property Name	Value
Molecular Formula	C21H13N1O4
Molecular Weight	343.08
AlogP	3.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.47
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H13N1O4

Molecular Weight

343.08

AlogP

3.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.47

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	19795-96-1
NORMAN SUSDAT
FDA SRS	470TN2GY8F
PubChem	88253
ChemSpider	79615.0

Resources

Reference

CAS NUMBER

19795-96-1

NORMAN SUSDAT

FDA SRS

470TN2GY8F

PubChem

88253

ChemSpider

79615.0

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

N-ANTHRAQUINONYL-1-ANTHRANILIC ACID

Structure

Physicochemical Descriptors

Cross References