EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80327166

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80327166


InChI Key	RVYZVGKIODSCSZ-UHFFFAOYSA-N
Smiles	CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI	InChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3

InChI Key

RVYZVGKIODSCSZ-UHFFFAOYSA-N

Smiles

CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3

Property Name	Value
Molecular Formula	C21H25N1O3
Molecular Weight	339.18
AlogP	3.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	47.56
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H25N1O3

Molecular Weight

339.18

AlogP

3.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

47.56

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	151454-11-4
NORMAN SUSDAT
PubChem	367137
ChemSpider	325904.0

Resources

Reference

CAS NUMBER

151454-11-4

NORMAN SUSDAT

PubChem

367137

ChemSpider

325904.0

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

NSC636588

Structure

Physicochemical Descriptors

Cross References