EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U6212R3SLC
EPA CompTox	DTXSID80881410

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U6212R3SLC

EPA CompTox

DTXSID80881410


InChI Key	FUWZBLSXACKFQX-IBGZPJMESA-N
Smiles	CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)[C@@H](C)CC2=CC=C(C=C2)OC
InChI	InChI=1S/C24H39N3O3/c1-6-26(19(2)18-20-9-11-22(30-5)12-10-20)15-7-8-23(28)27-16-13-21(14-17-27)24(29)25(3)4/h9-12,19,21H,6-8,13-18H2,1-5H3/t19-/m0/s1

InChI Key

FUWZBLSXACKFQX-IBGZPJMESA-N

Smiles

CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)[C@@H](C)CC2=CC=C(C=C2)OC

InChI

InChI=1S/C24H39N3O3/c1-6-26(19(2)18-20-9-11-22(30-5)12-10-20)15-7-8-23(28)27-16-13-21(14-17-27)24(29)25(3)4/h9-12,19,21H,6-8,13-18H2,1-5H3/t19-/m0/s1

Property Name	Value
Molecular Formula	C24H39N3O3
Molecular Weight	417.3
AlogP	3.06
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	53.09
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H39N3O3

Molecular Weight

417.3

AlogP

3.06

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

53.09

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	100927-13-7
NORMAN SUSDAT
FDA SRS	U6212R3SLC
PubChem	10341921
ChemSpider	8517380.0

Resources

Reference

CAS NUMBER

100927-13-7

NORMAN SUSDAT

FDA SRS

U6212R3SLC

PubChem

10341921

ChemSpider

8517380.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

IDAVERINE

Structure

Physicochemical Descriptors

Cross References