EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00882969

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00882969


InChI Key	NZFJKENHQWURBX-UHFFFAOYSA-N
Smiles	CCN(CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)

InChI Key

NZFJKENHQWURBX-UHFFFAOYSA-N

Smiles

CCN(CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)

Property Name	Value
Molecular Formula	C31H30F18N4O8S2
Molecular Weight	992.12
AlogP	8.53
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	151.42
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C31H30F18N4O8S2

Molecular Weight

992.12

AlogP

8.53

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

151.42

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	68608-14-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

68608-14-0

NORMAN SUSDAT

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

SULFONAMIDES, C4-8-ALKANE, PERFLUORO, N-ETHYL-N-(HYDROXYETHYL), REACTION PRODUCTS WITH 1,1'-METHYLENEBIS[4-ISOCYANATOBENZENE]

Structure

Physicochemical Descriptors

Cross References