EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	91ZE013933
EPA CompTox	DTXSID2048610

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

91ZE013933

EPA CompTox

DTXSID2048610


InChI Key	NNOPDLNHPOLRRE-UHFFFAOYSA-N
Smiles	CCCCc1cc2c([nH]cc(C(=O)OC)c2=O)cc1OCc1ccccc1
InChI	InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

InChI Key

NNOPDLNHPOLRRE-UHFFFAOYSA-N

Smiles

CCCCc1cc2c([nH]cc(C(=O)OC)c2=O)cc1OCc1ccccc1

InChI

InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

Property Name	Value
Molecular Formula	C22H23N1O4
Molecular Weight	365.16
AlogP	4.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	68.39
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H23N1O4

Molecular Weight

365.16

AlogP

4.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

68.39

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13997-19-8
NORMAN SUSDAT
FDA SRS	91ZE013933
PubChem	26383
ChemSpider	24579.0

Resources

Reference

CAS NUMBER

13997-19-8

NORMAN SUSDAT

FDA SRS

91ZE013933

PubChem

26383

ChemSpider

24579.0

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

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