EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34H206R8A5

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34H206R8A5


InChI Key	BHVGOYREXHCFOE-UHFFFAOYSA-N
Smiles	CC(C(O)c1ccccc1)N(C)CC=C2c3ccccc3CCc4ccccc24
InChI	InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3

InChI Key

BHVGOYREXHCFOE-UHFFFAOYSA-N

Smiles

CC(C(O)c1ccccc1)N(C)CC=C2c3ccccc3CCc4ccccc24

InChI

InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3

Property Name	Value
Molecular Formula	C27H29N1O1
Molecular Weight	383.22
AlogP	5.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H29N1O1

Molecular Weight

383.22

AlogP

5.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

23.47

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	90845-56-0
NORMAN SUSDAT
FDA SRS	34H206R8A5

Resources

Reference

CAS NUMBER

90845-56-0

NORMAN SUSDAT

FDA SRS

34H206R8A5

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

TRECADRINE

Structure

Physicochemical Descriptors

Cross References