EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40241379

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40241379


InChI Key	NSQSUVGLFLIZAQ-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c1
InChI	InChI=1S/C42H28N6O14S3/c1-2-3-4-20-59-42(52)23-21-33(60-63(53,54)35-11-5-8-27-24(35)14-17-30(46-43)38(27)49)41(62-65(57,58)37-13-7-10-29-26(37)16-19-32(48-45)40(29)51)34(22-23)61-64(55,56)36-12-6-9-28-25(36)15-18-31(47-44)39(28)50/h5-19,21-22H,2-4,20H2,1H3

InChI Key

NSQSUVGLFLIZAQ-UHFFFAOYSA-N

Smiles

CCCCCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c1

InChI

InChI=1S/C42H28N6O14S3/c1-2-3-4-20-59-42(52)23-21-33(60-63(53,54)35-11-5-8-27-24(35)14-17-30(46-43)38(27)49)41(62-65(57,58)37-13-7-10-29-26(37)16-19-32(48-45)40(29)51)34(22-23)61-64(55,56)36-12-6-9-28-25(36)15-18-31(47-44)39(28)50/h5-19,21-22H,2-4,20H2,1H3

Property Name	Value
Molecular Formula	C42H28N6O14S3
Molecular Weight	936.08
AlogP	4.98
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	14.0
Polar Surface Area	316.82
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C42H28N6O14S3

Molecular Weight

936.08

AlogP

4.98

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

14.0

Polar Surface Area

316.82

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	94277-86-8
NORMAN SUSDAT
PubChem	3024228
ChemSpider	2290206.0

Resources

Reference

CAS NUMBER

94277-86-8

NORMAN SUSDAT

PubChem

3024228

ChemSpider

2290206.0

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...

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Last update: Monday, 3 November 2025

PENTYL 3,4,5-TRIS(((6-DIAZO-5,6-DIHYDRO-5-OXO-1-NAPHTHYL)SULPHONYL)OXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References