EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z96REB2D8H
EPA CompTox	DTXSID1047368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z96REB2D8H

EPA CompTox

DTXSID1047368


InChI Key	DRZXDZYWZSKFDL-UHFFFAOYSA-N
Smiles	CC(C)C1=CC(=CC2=C1C(=O)N(S2(=O)=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5)OC
InChI	InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3

InChI Key

DRZXDZYWZSKFDL-UHFFFAOYSA-N

Smiles

CC(C)C1=CC(=CC2=C1C(=O)N(S2(=O)=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5)OC

InChI

InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3

Property Name	Value
Molecular Formula	C27H32N4O7S1
Molecular Weight	556.2
AlogP	2.87
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	119.75
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H32N4O7S1

Molecular Weight

556.2

AlogP

2.87

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

119.75

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	344930-95-6
NORMAN SUSDAT
FDA SRS	Z96REB2D8H
PubChem	9872438
ChemSpider	8048127.0

Resources

Reference

CAS NUMBER

344930-95-6

NORMAN SUSDAT

FDA SRS

Z96REB2D8H

PubChem

9872438

ChemSpider

8048127.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SSR69071

Structure

Physicochemical Descriptors

Cross References