EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27YC8NT4NY
EPA CompTox	DTXSID10174009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27YC8NT4NY

EPA CompTox

DTXSID10174009


InChI Key	FQNOCNXTYADZSJ-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccc(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1
InChI	InChI=1S/C22H15NO6/c1-11(24)28-12-6-8-13(9-7-12)29-17-10-16(25)18-19(20(17)23)22(27)15-5-3-2-4-14(15)21(18)26/h2-10,25H,23H2,1H3

InChI Key

FQNOCNXTYADZSJ-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccc(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1

InChI

InChI=1S/C22H15NO6/c1-11(24)28-12-6-8-13(9-7-12)29-17-10-16(25)18-19(20(17)23)22(27)15-5-3-2-4-14(15)21(18)26/h2-10,25H,23H2,1H3

Property Name	Value
Molecular Formula	C22H15N1O6
Molecular Weight	389.09
AlogP	3.47
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	115.92
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H15N1O6

Molecular Weight

389.09

AlogP

3.47

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

115.92

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	20179-08-2
NORMAN SUSDAT
FDA SRS	27YC8NT4NY
PubChem	88395
ChemSpider	79749.0

Resources

Reference

CAS NUMBER

20179-08-2

NORMAN SUSDAT

FDA SRS

27YC8NT4NY

PubChem

88395

ChemSpider

79749.0

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

P-((1-AMINO-4-HYDROXY-9,10-DIOXO-9,10-DIHYDRO-2-ANTHRYL)OXY)PHENYLACETATE

Structure

Physicochemical Descriptors

Cross References