EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0P5B94FVD5
EPA CompTox	DTXSID301018918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0P5B94FVD5

EPA CompTox

DTXSID301018918


InChI Key	WFTSRDISOMSAQC-ZNFOTRSXSA-N
Smiles	O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5N(C4C3CC2C(C(=O)OC)C1OC)CCN(CC)CC)C6=CC(OC)=C(OC)C(OC)=C6
InChI	InChI=1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3

InChI Key

WFTSRDISOMSAQC-ZNFOTRSXSA-N

Smiles

O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5N(C4C3CC2C(C(=O)OC)C1OC)CCN(CC)CC)C6=CC(OC)=C(OC)C(OC)=C6

InChI

InChI=1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3

Property Name	Value
Molecular Formula	C39H53N3O9
Molecular Weight	707.38
AlogP	4.99
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	13.0
Polar Surface Area	110.16
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C39H53N3O9

Molecular Weight

707.38

AlogP

4.99

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

13.0

Polar Surface Area

110.16

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	53-18-9
NORMAN SUSDAT
FDA SRS	0P5B94FVD5
PubChem	20054848

Resources

Reference

CAS NUMBER

53-18-9

NORMAN SUSDAT

FDA SRS

0P5B94FVD5

PubChem

20054848

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

BIETASERPINE

Structure

Physicochemical Descriptors

Cross References