EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q0CKS2CL3G
EPA CompTox	DTXSID70198382

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q0CKS2CL3G

EPA CompTox

DTXSID70198382


InChI Key	SRETXDDCKMOQNE-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(OC)cc4
InChI	InChI=1S/C22H19NO2/c1-24-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(25-2)14-10-16/h3-14,23H,1-2H3

InChI Key

SRETXDDCKMOQNE-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(OC)cc4

InChI

InChI=1S/C22H19NO2/c1-24-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(25-2)14-10-16/h3-14,23H,1-2H3

Property Name	Value
Molecular Formula	C22H19N1O2
Molecular Weight	329.14
AlogP	5.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	34.25
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H19N1O2

Molecular Weight

329.14

AlogP

5.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

34.25

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	5034-76-4
NORMAN SUSDAT
FDA SRS	Q0CKS2CL3G

Resources

Reference

CAS NUMBER

5034-76-4

NORMAN SUSDAT

FDA SRS

Q0CKS2CL3G

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

INDOXOLE

Structure

Physicochemical Descriptors

Cross References