EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O3J7H54KMD
EPA CompTox	DTXSID7045865

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O3J7H54KMD

EPA CompTox

DTXSID7045865


InChI Key	TWIIVLKQFJBFPW-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
InChI	InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)

InChI Key

TWIIVLKQFJBFPW-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1

InChI

InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C15H13N1O4
Molecular Weight	271.08
AlogP	3.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	79.12
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H13N1O4

Molecular Weight

271.08

AlogP

3.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

79.12

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	118-57-0
NORMAN SUSDAT
FDA SRS	O3J7H54KMD
PubChem	1984
ChemSpider	1907.0

Resources

Reference

CAS NUMBER

118-57-0

NORMAN SUSDAT

FDA SRS

O3J7H54KMD

PubChem

1984

ChemSpider

1907.0

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

ACETAMINOSALOL

Structure

Physicochemical Descriptors

Cross References