EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U41BO8XU2Z
EPA CompTox	DTXSID1020019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U41BO8XU2Z

EPA CompTox

DTXSID1020019


InChI Key	PHPWISAFHNEMSR-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c2c(Cc3c2cccc3)ccc1
InChI	InChI=1S/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)

InChI Key

PHPWISAFHNEMSR-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c2c(Cc3c2cccc3)ccc1

InChI

InChI=1S/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C15H13N1O1
Molecular Weight	223.1
AlogP	3.87
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H13N1O1

Molecular Weight

223.1

AlogP

3.87

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	28322-02-3
NORMAN SUSDAT
FDA SRS	U41BO8XU2Z
PubChem	34210
ChemSpider	31526.0

Resources

Reference

CAS NUMBER

28322-02-3

NORMAN SUSDAT

FDA SRS

U41BO8XU2Z

PubChem

34210

ChemSpider

31526.0

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

4-ACETYLAMINOFLUORENE

Structure

Physicochemical Descriptors

Cross References