EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NRX9YC72JM
EPA CompTox	DTXSID1064611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NRX9YC72JM

EPA CompTox

DTXSID1064611


InChI Key	FDUGPNDWCQRTAP-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)

InChI Key

FDUGPNDWCQRTAP-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)

Property Name	Value
Molecular Formula	C14H12N2O7S2
Molecular Weight	384.01
AlogP	1.45
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	141.41
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H12N2O7S2

Molecular Weight

384.01

AlogP

1.45

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

141.41

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	7277-87-4
NORMAN SUSDAT
FDA SRS	NRX9YC72JM
PubChem	81694
ChemSpider	73713.0

Resources

Reference

CAS NUMBER

7277-87-4

NORMAN SUSDAT

FDA SRS

NRX9YC72JM

PubChem

81694

ChemSpider

73713.0

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

1,3-NAPHTHALENEDISULFONIC ACID, 6-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-

Structure

Physicochemical Descriptors

Cross References