EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JG2LF96VF
EPA CompTox	DTXSID10875928

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JG2LF96VF

EPA CompTox

DTXSID10875928


InChI Key	SZCZSKMCTGEJKI-VOTSOKGWSA-N
Smiles	COc1ccc(cc1)/C=C/NC=O
InChI	InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12)/b7-6+

InChI Key

SZCZSKMCTGEJKI-VOTSOKGWSA-N

Smiles

COc1ccc(cc1)/C=C/NC=O

InChI

InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12)/b7-6+

Property Name	Value
Molecular Formula	C10H11N1O2
Molecular Weight	177.08
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	41.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11N1O2

Molecular Weight

177.08

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

41.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2501-37-3
NORMAN SUSDAT
FDA SRS	4JG2LF96VF
PubChem	5352006
ChemSpider	4508984.0

Resources

Reference

CAS NUMBER

2501-37-3

NORMAN SUSDAT

FDA SRS

4JG2LF96VF

PubChem

5352006

ChemSpider

4508984.0

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

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Structure

Physicochemical Descriptors

Cross References