EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H8635NG3PY
EPA CompTox	DTXSID0049076

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H8635NG3PY

EPA CompTox

DTXSID0049076


InChI Key	MUXFZBHBYYYLTH-UHFFFAOYNA-N
Smiles	CC(C(=O)O)c1cc2c(Sc3c(cccc3)C(=O)C2)cc1
InChI	InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1

InChI Key

MUXFZBHBYYYLTH-UHFFFAOYNA-N

Smiles

CC(C(=O)O)c1cc2c(Sc3c(cccc3)C(=O)C2)cc1

InChI

InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1

Property Name	Value
Molecular Formula	C17H14O3S1
Molecular Weight	298.07
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H14O3S1

Molecular Weight

298.07

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.37

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	74711-43-6
NORMAN SUSDAT
FDA SRS	H8635NG3PY
ChemSpider	5518.0

Resources

Reference

CAS NUMBER

74711-43-6

NORMAN SUSDAT

FDA SRS

H8635NG3PY

ChemSpider

5518.0

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

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Structure

Physicochemical Descriptors

Cross References