EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D507VOE6VN
EPA CompTox	DTXSID30872974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D507VOE6VN

EPA CompTox

DTXSID30872974


InChI Key	YJBYRYVLFAUXBJ-UHFFFAOYSA-N
Smiles	CC12CCC3C(=CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2=O
InChI	InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22)

InChI Key

YJBYRYVLFAUXBJ-UHFFFAOYSA-N

Smiles

CC12CCC3C(=CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2=O

InChI

InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22)

Property Name	Value
Molecular Formula	C18H20O5S1
Molecular Weight	348.1
AlogP	3.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H20O5S1

Molecular Weight

348.1

AlogP

3.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	27540-07-4
NORMAN SUSDAT
FDA SRS	D507VOE6VN
PubChem	27993
ChemSpider	26039.0

Resources

Reference

CAS NUMBER

27540-07-4

NORMAN SUSDAT

FDA SRS

D507VOE6VN

PubChem

27993

ChemSpider

26039.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

EQUILIN SULFATE

Structure

Physicochemical Descriptors

Cross References