EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4RP3BXZ88A
EPA CompTox	DTXSID10238352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4RP3BXZ88A

EPA CompTox

DTXSID10238352


InChI Key	KAERBVZTGPZZHW-UHFFFAOYSA-N
Smiles	COc1ccc(Nc2c(ccc(Cl)c2)C(=O)O)cc1
InChI	InChI=1S/C14H12ClNO3/c1-19-11-5-3-10(4-6-11)16-13-8-9(15)2-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)

InChI Key

KAERBVZTGPZZHW-UHFFFAOYSA-N

Smiles

COc1ccc(Nc2c(ccc(Cl)c2)C(=O)O)cc1

InChI

InChI=1S/C14H12ClNO3/c1-19-11-5-3-10(4-6-11)16-13-8-9(15)2-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C14H12Cl1N1O3
Molecular Weight	277.05
AlogP	3.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.56
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12Cl1N1O3

Molecular Weight

277.05

AlogP

3.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.56

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	91-38-3
NORMAN SUSDAT
FDA SRS	4RP3BXZ88A
PubChem	66674
ChemSpider	60040.0

Resources

Reference

CAS NUMBER

91-38-3

NORMAN SUSDAT

FDA SRS

4RP3BXZ88A

PubChem

66674

ChemSpider

60040.0

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

ANTHRANILIC ACID, 4-CHLORO-N-(P-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References