EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	NYBNBJUAHGUHSR-MRKBGGCTSA-N
Smiles	COC(/C)=C(N1[C@H](S[S](=O)(=O)c2ccc(C)cc2)C(NC(=O)COc3ccccc3)C1=O)/C(=O)OC(c4ccccc4)c5ccccc5
InChI	InChI=1S/C36H34N2O8S2/c1-24-19-21-29(22-20-24)48(42,43)47-35-31(37-30(39)23-45-28-17-11-6-12-18-28)34(40)38(35)32(25(2)44-3)36(41)46-33(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-22,31,33,35H,23H2,1-3H3,(H,37,39)/b32-25-/t31?,35-/m1/s1

InChI Key

NYBNBJUAHGUHSR-MRKBGGCTSA-N

Smiles

COC(/C)=C(N1[C@H](S[S](=O)(=O)c2ccc(C)cc2)C(NC(=O)COc3ccccc3)C1=O)/C(=O)OC(c4ccccc4)c5ccccc5

InChI

InChI=1S/C36H34N2O8S2/c1-24-19-21-29(22-20-24)48(42,43)47-35-31(37-30(39)23-45-28-17-11-6-12-18-28)34(40)38(35)32(25(2)44-3)36(41)46-33(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-22,31,33,35H,23H2,1-3H3,(H,37,39)/b32-25-/t31?,35-/m1/s1

Property Name	Value
Molecular Formula	C36H34N2O8S2
Molecular Weight	686.18
AlogP	6.2
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	131.8
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C36H34N2O8S2

Molecular Weight

686.18

AlogP

6.2

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

131.8

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	57561-98-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

57561-98-5

NORMAN SUSDAT

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 [2R-[1(Z),2A,3A]]-A-(1-METHOXYETHYLIDENE)-4-OXO-3-[(PHENOXYACETYL)AMINO]-2-[[(P-TOLYL)SULPHONYL]THIO]AZETIDINE-1-ACETATE

Structure

Physicochemical Descriptors

Cross References