EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MEI78CAM16
EPA CompTox	DTXSID7048586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MEI78CAM16

EPA CompTox

DTXSID7048586


InChI Key	IWXAZSAGYJHXPX-BCEWYCLDSA-N
Smiles	CC(N(Cc1cnc(C)nc1N)C=O)=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(/C)N(Cc1cnc(C)nc1N)C=O
InChI	InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+

InChI Key

IWXAZSAGYJHXPX-BCEWYCLDSA-N

Smiles

CC(N(Cc1cnc(C)nc1N)C=O)=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(/C)N(Cc1cnc(C)nc1N)C=O

InChI

InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+

Property Name	Value
Molecular Formula	C38H42N8O6S2
Molecular Weight	770.27
AlogP	5.66
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	198.28
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C38H42N8O6S2

Molecular Weight

770.27

AlogP

5.66

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

198.28

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	2667-89-2
NORMAN SUSDAT
FDA SRS	MEI78CAM16
PubChem	3034022
ChemSpider	2298575.0

Resources

Reference

CAS NUMBER

2667-89-2

NORMAN SUSDAT

FDA SRS

MEI78CAM16

PubChem

3034022

ChemSpider

2298575.0

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

BISBENTIAMINE

Structure

Physicochemical Descriptors

Cross References