EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10977173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10977173


InChI Key	XIWJNWWOPFNDHF-UHFFFAOYSA-N
Smiles	O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C(C(=C)C)N3C(=O)C(NC(=O)COC=4C=CC=CC4)C3SSC5=NC=6C=CC=CC6S5
InChI	InChI=1/C36H31N3O5S3/c1-23(2)31(35(42)44-32(24-14-6-3-7-15-24)25-16-8-4-9-17-25)39-33(41)30(38-29(40)22-43-26-18-10-5-11-19-26)34(39)46-47-36-37-27-20-12-13-21-28(27)45-36/h3-21,30-32,34H,1,22H2,2H3,(H,38,40)

InChI Key

XIWJNWWOPFNDHF-UHFFFAOYSA-N

Smiles

O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C(C(=C)C)N3C(=O)C(NC(=O)COC=4C=CC=CC4)C3SSC5=NC=6C=CC=CC6S5

InChI

InChI=1/C36H31N3O5S3/c1-23(2)31(35(42)44-32(24-14-6-3-7-15-24)25-16-8-4-9-17-25)39-33(41)30(38-29(40)22-43-26-18-10-5-11-19-26)34(39)46-47-36-37-27-20-12-13-21-28(27)45-36/h3-21,30-32,34H,1,22H2,2H3,(H,38,40)

Property Name	Value
Molecular Formula	C36H31N3O5S3
Molecular Weight	681.14
AlogP	7.89
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	101.32
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C36H31N3O5S3

Molecular Weight

681.14

AlogP

7.89

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

101.32

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	61585-90-8
NORMAN SUSDAT
PubChem	99988

Resources

Reference

CAS NUMBER

61585-90-8

NORMAN SUSDAT

PubChem

99988

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

BENZHYDRYL 2-(BENZOTHIAZOL-2-YLDITHIO)-A-(ISOPROPENYL)-4-OXO-3-[(PHENOXYACETYL)AMINO]AZETIDINE-1-ACETATE

Structure

Physicochemical Descriptors

Cross References