EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ADF524U6R4
EPA CompTox	DTXSID70195856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ADF524U6R4

EPA CompTox

DTXSID70195856


InChI Key	DPUSLOQBAPOARC-UHFFFAOYSA-N
Smiles	CCCC(=O)Oc1c[nH]c2c1cccc2
InChI	InChI=1S/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3

InChI Key

DPUSLOQBAPOARC-UHFFFAOYSA-N

Smiles

CCCC(=O)Oc1c[nH]c2c1cccc2

InChI

InChI=1S/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3

Property Name	Value
Molecular Formula	C12H13N1O2
Molecular Weight	203.09
AlogP	2.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	42.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N1O2

Molecular Weight

203.09

AlogP

2.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

42.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4346-15-0
NORMAN SUSDAT
FDA SRS	ADF524U6R4
PubChem	78047
ChemSpider	47793.0

Resources

Reference

CAS NUMBER

4346-15-0

NORMAN SUSDAT

FDA SRS

ADF524U6R4

PubChem

78047

ChemSpider

47793.0

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

INDOXYL BUTYRATE

Structure

Physicochemical Descriptors

Cross References