EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J043BCI40Z
EPA CompTox	DTXSID60194818

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J043BCI40Z

EPA CompTox

DTXSID60194818


InChI Key	YOEBAVRJHRCKRE-UHFFFAOYSA-N
Smiles	CC1=CC=CC=C1C(=O)NCC(=O)O
InChI	InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

InChI Key

YOEBAVRJHRCKRE-UHFFFAOYSA-N

Smiles

CC1=CC=CC=C1C(=O)NCC(=O)O

InChI

InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

Property Name	Value
Molecular Formula	C10H11N1O3
Molecular Weight	193.07
AlogP	1.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11N1O3

Molecular Weight

193.07

AlogP

1.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	42013-20-7
NORMAN SUSDAT
FDA SRS	J043BCI40Z
PubChem	91637
ChemSpider	82742.0

Resources

Reference

CAS NUMBER

42013-20-7

NORMAN SUSDAT

FDA SRS

J043BCI40Z

PubChem

91637

ChemSpider

82742.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-METHYLHIPPURIC ACID

Structure

Physicochemical Descriptors

Cross References