EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4YC1P4O512
EPA CompTox	DTXSID0062008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4YC1P4O512

EPA CompTox

DTXSID0062008


InChI Key	XCDIDHPTOCAKAB-UHFFFAOYSA-N
Smiles	Cc1c(NC(=O)c2c(O)cc3cc4ccccc4cc3c2)cccc1
InChI	InChI=1S/C22H17NO2/c1-14-6-2-5-9-20(14)23-22(25)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)24/h2-13,24H,1H3,(H,23,25)

InChI Key

XCDIDHPTOCAKAB-UHFFFAOYSA-N

Smiles

Cc1c(NC(=O)c2c(O)cc3cc4ccccc4cc3c2)cccc1

InChI

InChI=1S/C22H17NO2/c1-14-6-2-5-9-20(14)23-22(25)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)24/h2-13,24H,1H3,(H,23,25)

Property Name	Value
Molecular Formula	C22H17N1O2
Molecular Weight	327.13
AlogP	5.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H17N1O2

Molecular Weight

327.13

AlogP

5.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	1830-77-9
NORMAN SUSDAT
FDA SRS	4YC1P4O512
PubChem	74593
ChemSpider	67170.0

Resources

Reference

CAS NUMBER

1830-77-9

NORMAN SUSDAT

FDA SRS

4YC1P4O512

PubChem

74593

ChemSpider

67170.0

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...

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Last update: Monday, 3 November 2025

2-ANTHRACENECARBOXAMIDE, 3-HYDROXY-N-(2-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References