EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J40338OKKT
EPA CompTox	DTXSID90868434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J40338OKKT

EPA CompTox

DTXSID90868434


InChI Key	IORHSKBXWWSQME-UHFFFAOYSA-N
Smiles	COc1ccc2CCN(C)C(CCc3ccccc3)Cc4ccc(OC)c(O)c4c2c1;[H+].[Cl-].COc1ccc2CCN(C)C(CCc3ccccc3)Cc4ccc(OC)c(O)c4c2c1
InChI	InChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3

InChI Key

IORHSKBXWWSQME-UHFFFAOYSA-N

Smiles

COc1ccc2CCN(C)C(CCc3ccccc3)Cc4ccc(OC)c(O)c4c2c1;[H+].[Cl-].COc1ccc2CCN(C)C(CCc3ccccc3)Cc4ccc(OC)c(O)c4c2c1

InChI

InChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3

Property Name	Value
Molecular Formula	C27H31N1O3
Molecular Weight	417.23
AlogP	5.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	41.93
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H31N1O3

Molecular Weight

417.23

AlogP

5.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

41.93

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	77400-65-8
NORMAN SUSDAT
FDA SRS	J40338OKKT

Resources

Reference

CAS NUMBER

77400-65-8

NORMAN SUSDAT

FDA SRS

J40338OKKT

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

ASOCAINOL

Structure

Physicochemical Descriptors

Cross References