EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7071070

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7071070


InChI Key	RRMNLFKNUMFJTH-UHFFFAOYSA-N
Smiles	COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N
InChI	InChI=1S/C18H17N3O8S2/c1-9-3-13(19)17(29-2)8-14(9)20-21-15-6-11(30(23,24)25)4-10-5-12(31(26,27)28)7-16(22)18(10)15/h3-8,22H,19H2,1-2H3,(H,23,24,25)(H,26,27,28)/b21-20+

InChI Key

RRMNLFKNUMFJTH-UHFFFAOYSA-N

Smiles

COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N

InChI

InChI=1S/C18H17N3O8S2/c1-9-3-13(19)17(29-2)8-14(9)20-21-15-6-11(30(23,24)25)4-10-5-12(31(26,27)28)7-16(22)18(10)15/h3-8,22H,19H2,1-2H3,(H,23,24,25)(H,26,27,28)/b21-20+

Property Name	Value
Molecular Formula	C18H17N3O8S2
Molecular Weight	467.05
AlogP	3.35
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	188.94
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H17N3O8S2

Molecular Weight

467.05

AlogP

3.35

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

188.94

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	68084-16-2
NORMAN SUSDAT
PubChem	106545
ChemSpider	84285.0

Resources

Reference

CAS NUMBER

68084-16-2

NORMAN SUSDAT

PubChem

106545

ChemSpider

84285.0

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

2,7-NAPHTHALENEDISULFONIC ACID, 4-[(4-AMINO-5-METHOXY-2-METHYLPHENYL)AZO]-5-HYDROXY-

Structure

Physicochemical Descriptors

Cross References