EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3DXB7KMD1F
EPA CompTox	DTXSID00188630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3DXB7KMD1F

EPA CompTox

DTXSID00188630


InChI Key	DCDXHGMCXGHXBM-PMACEKPBSA-N
Smiles	CC(=O)Nc1ccc(cc1)C2=N[C@H]3CCN(C[C@H]3c4c2cc(c(c4)OC)OC)C
InChI	InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1

InChI Key

DCDXHGMCXGHXBM-PMACEKPBSA-N

Smiles

CC(=O)Nc1ccc(cc1)C2=N[C@H]3CCN(C[C@H]3c4c2cc(c(c4)OC)OC)C

InChI

InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1

Property Name	Value
Molecular Formula	C23H27N3O3
Molecular Weight	393.21
AlogP	3.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	66.65
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H27N3O3

Molecular Weight

393.21

AlogP

3.95

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

66.65

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	35135-01-4
NORMAN SUSDAT
FDA SRS	3DXB7KMD1F
PubChem	3084603
ChemSpider	2341641.0

Resources

Reference

CAS NUMBER

35135-01-4

NORMAN SUSDAT

FDA SRS

3DXB7KMD1F

PubChem

3084603

ChemSpider

2341641.0

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

BENAFENTRINE

Structure

Physicochemical Descriptors

Cross References