EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y88Q418Y7M
EPA CompTox	DTXSID9047257

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y88Q418Y7M

EPA CompTox

DTXSID9047257


InChI Key	BDNFQGRSKSQXRI-XMMPIXPASA-N
Smiles	C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1

InChI Key

BDNFQGRSKSQXRI-XMMPIXPASA-N

Smiles

C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1

Property Name	Value
Molecular Formula	C27H29N1O3
Molecular Weight	415.21
AlogP	5.23
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	30.93
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H29N1O3

Molecular Weight

415.21

AlogP

5.23

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

30.93

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	127308-82-1
NORMAN SUSDAT
FDA SRS	Y88Q418Y7M
PubChem	3086618
ChemSpider	2343200.0

Resources

Reference

CAS NUMBER

127308-82-1

NORMAN SUSDAT

FDA SRS

Y88Q418Y7M

PubChem

3086618

ChemSpider

2343200.0

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

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Structure

Physicochemical Descriptors

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