EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80348710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80348710


InChI Key	KJYAFJQCGPUXJY-UMSFTDKQSA-N
Smiles	NC(=O)C[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChI	InChI=1S/C38H32N2O5/c39-35(41)24-34(36(42)43)40(37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H2,39,41)(H,42,43)/t34-/m0/s1

InChI Key

KJYAFJQCGPUXJY-UMSFTDKQSA-N

Smiles

NC(=O)C[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O

InChI

InChI=1S/C38H32N2O5/c39-35(41)24-34(36(42)43)40(37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H2,39,41)(H,42,43)/t34-/m0/s1

Property Name	Value
Molecular Formula	C38H32N2O5
Molecular Weight	596.23
AlogP	7.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	110.92
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C38H32N2O5

Molecular Weight

596.23

AlogP

7.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

110.92

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	132388-59-1
NORMAN SUSDAT
PubChem	640248
ChemSpider	555611.0

Resources

Reference

CAS NUMBER

132388-59-1

NORMAN SUSDAT

PubChem

640248

ChemSpider

555611.0

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

FMOC-ASN(TRT)-OH

Structure

Physicochemical Descriptors

Cross References