EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SZ0F94M68J
EPA CompTox	DTXSID10222559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SZ0F94M68J

EPA CompTox

DTXSID10222559


InChI Key	PAVKBQLPQCDVNI-UHFFFAOYSA-N
Smiles	OC(=O)/C=CC(=O)O.OC(=O)/C=CC(=O)O.CCN(CC)CCCNc1nccc2c(C)c3c(c4c([nH]3)ccc(OC)c4)c(C)c12
InChI	InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)

InChI Key

PAVKBQLPQCDVNI-UHFFFAOYSA-N

Smiles

OC(=O)/C=CC(=O)O.OC(=O)/C=CC(=O)O.CCN(CC)CCCNc1nccc2c(C)c3c(c4c([nH]3)ccc(OC)c4)c(C)c12

InChI

InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)

Property Name	Value
Molecular Formula	C25H32N4O1
Molecular Weight	404.26
AlogP	5.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	53.18
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H32N4O1

Molecular Weight

404.26

AlogP

5.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

53.18

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	72238-02-9
NORMAN SUSDAT
FDA SRS	SZ0F94M68J
PubChem	68913
ChemSpider	62140.0

Resources

Reference

CAS NUMBER

72238-02-9

NORMAN SUSDAT

FDA SRS

SZ0F94M68J

PubChem

68913

ChemSpider

62140.0

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

RETELLIPTINE

Structure

Physicochemical Descriptors

Cross References