EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VZ3B6ACV72
EPA CompTox	DTXSID1043839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VZ3B6ACV72

EPA CompTox

DTXSID1043839


InChI Key	APUDBKTWDCXQJA-QIDMFYOTSA-N
Smiles	C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C
InChI	InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22?

InChI Key

APUDBKTWDCXQJA-QIDMFYOTSA-N

Smiles

C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C

InChI

InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22?

Property Name	Value
Molecular Formula	C22H30N2O
Molecular Weight	338.24
AlogP	4.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	36.36
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H30N2O

Molecular Weight

338.24

AlogP

4.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

36.36

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68252-19-7
NORMAN SUSDAT
FDA SRS	VZ3B6ACV72
PubChem	65502
ChemSpider	58949.0

Resources

Reference

CAS NUMBER

68252-19-7

NORMAN SUSDAT

FDA SRS

VZ3B6ACV72

PubChem

65502

ChemSpider

58949.0

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

PIRMENOL

Structure

Physicochemical Descriptors

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