EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7A977PW795

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7A977PW795


InChI Key	QSOFMSXQETVQGE-HZHRSRAPSA-N
Smiles	COc1cccc(/C=N/OCC(O)CN2CCN(CC2)c3ccccc3OC)c1
InChI	InChI=1S/C22H29N3O4/c1-27-20-7-5-6-18(14-20)15-23-29-17-19(26)16-24-10-12-25(13-11-24)21-8-3-4-9-22(21)28-2/h3-9,14-15,19,26H,10-13,16-17H2,1-2H3/b23-15+

InChI Key

QSOFMSXQETVQGE-HZHRSRAPSA-N

Smiles

COc1cccc(/C=N/OCC(O)CN2CCN(CC2)c3ccccc3OC)c1

InChI

InChI=1S/C22H29N3O4/c1-27-20-7-5-6-18(14-20)15-23-29-17-19(26)16-24-10-12-25(13-11-24)21-8-3-4-9-22(21)28-2/h3-9,14-15,19,26H,10-13,16-17H2,1-2H3/b23-15+

Property Name	Value
Molecular Formula	C22H29N3O4
Molecular Weight	399.22
AlogP	2.24
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	66.76
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H29N3O4

Molecular Weight

399.22

AlogP

2.24

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

66.76

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	67254-81-3
NORMAN SUSDAT
FDA SRS	7A977PW795

Resources

Reference

CAS NUMBER

67254-81-3

NORMAN SUSDAT

FDA SRS

7A977PW795

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

PERADOXIME

Structure

Physicochemical Descriptors

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