EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5046641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5046641


InChI Key	CKHJPWQVLKHBIH-UHFFFAOYSA-N
Smiles	CC(C)C(=O)OCC/C(=C(/C)N(Cc1cnc(C)nc1N)C=O)/SS/C(=C(C)/N(Cc1c(N)nc(C)nc1)C=O)/CCOC(=O)C(C)C
InChI	InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)

InChI Key

CKHJPWQVLKHBIH-UHFFFAOYSA-N

Smiles

CC(C)C(=O)OCC/C(=C(/C)N(Cc1cnc(C)nc1N)C=O)/SS/C(=C(C)/N(Cc1c(N)nc(C)nc1)C=O)/CCOC(=O)C(C)C

InChI

InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)

Property Name	Value
Molecular Formula	C32H46N8O6S2
Molecular Weight	702.3
AlogP	4.35
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	198.28
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C32H46N8O6S2

Molecular Weight

702.3

AlogP

4.35

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

198.28

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	3286-46-2
NORMAN SUSDAT
PubChem	20055424
ChemSpider	16736830.0

Resources

Reference

CAS NUMBER

3286-46-2

NORMAN SUSDAT

PubChem

20055424

ChemSpider

16736830.0

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

BISIBUTIAMINE

Structure

Physicochemical Descriptors

Cross References