Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07518"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group.
Sulfuric Acid Monoesters
Organic Compounds
Organic Acids and Derivatives
Organic Sulfuric Acids and Derivatives
Sulfuric Acid Monoesters
Polyamines
polyamine
logP
0.93
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
7.21e-01 g/l
ALOGPS
logP
2.56
ChemAxon
IUPAC Name
{[(2R)-2-ethylhexyl]oxy}sulfonic acid
ChemAxon
Traditional IUPAC Name
[(2R)-2-ethylhexyl]oxysulfonic acid
ChemAxon
Molecular Weight
210.291
ChemAxon
Monoisotopic Weight
210.092579754
ChemAxon
SMILES
[H][C@@](CC)(CCCC)COS(O)(=O)=O
ChemAxon
Molecular Formula
C8H18O4S
ChemAxon
InChI
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
ChemAxon
InChIKey
InChIKey=MHGOKSLTIUHUBF-MRVPVSSYSA-N
ChemAxon
Polar Surface Area (PSA)
63.6
ChemAxon
Refractivity
50.4
ChemAxon
Polarizability
22.47
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
-1.2
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5496779
PubChem Substance
99443989
ChemSpider
4593490
PDB
C26
BE0003185
Putative alkylsulfatase
Pseudomonas putida
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Putative alkylsulfatase
Involved in oxidoreductase activity
atsK
None
7.06
33202.0
Pseudomonas putida
GenBank Gene Database
AF126201
UniProtKB
Q9WWU5
UniProt Accession
Q9WWU5_PSEPU
>Putative alkylsulfatase
MSNAALATAPHALELDVHPVAGRIGAEIRGVKLSPDLDAATVEAIQAALVRHKVIFFRGQ
THLDDQSQEGFAKLLGEPVAHPTVPVVDGTRYLLQLDGAQGQRANSWHTDVTFVEAYPKA
SILRSVVAPASGGDTVWANTAAAYQELPEPLRELADKLWAVHSNEYDYASLKPDIDPAKL
ERHRKVFTSTVYETEHPVVRVHPISGERALQLGHFVKRIKGYSLADSQHLFAVLQGHVTR
LENTVRWRWEAGDVAIWDNRATQHYAVDDYGTQPRIVRRVTLAGEVPVGVDGQLSRTTRK
G
>906 bp
TCAGCCTTTACGCGTAGTACGGCTCAGTTGGCCATCCACGCCCACCGGCACTTCACCGGC
CAGCGTTACCCGGCGCACGATACGTGGCTGGGTCCCATAATCATCCACCGCGTAGTGCTG
TGTCGCACGGTTATCCCAGATAGCCACATCGCCCGCCTCCCAGCGCCAGCGCACGGTGTT
CTCAAGGCGCGTGACATGCCCTTGCAGCACCGCGAACAAGTGCTGCGAATCGGCCAGCGA
ATAGCCCTTGATGCGTTTGACGAAATGCCCCAGCTGCAGCGCCCGCTCACCGCTGATCGG
GTGCACTCGCACCACCGGGTGCTCGGTCTCATACACCGTCGAGGTGAACACTTTGCGATG
ACGCTCGAGTTTGGCAGGGTCGATATCGGGCTTGAGGCTGGCATAGTCGTACTCGTTGCT
GTGCACCGCCCACAGCTTGTCGGCCAGCTCGCGCAGGGGCTCGGGCAACTCCTGATAGGC
CGCAGCGGTATTGGCCCATACAGTATCGCCGCCCGACGCAGGGGCCACCACACTGCGCAG
GATCGAGGCCTTGGGGTAGGCCTCTACGAAGGTCACATCGGTGTGCCAGGAGTTGGCCCG
CTGCCCTTGGGCGCCATCGAGCTGGAGCAGGTAGCGGGTACCGTCGACCACTGGCACGGT
GGGGTGAGCGACCGGCTCGCCCAGCAGCTTGGCAAAACCTTCCTGGCTTTGATCGTCCAG
GTGGGTCTGGCCACGGAAGAAGATGACCTTGTGCCGCACCAACGCAGCCTGGATGGCCTC
GACTGTGGCGGCATCGAGGTCGGGGGACAGTTTGACCCCGCGTATTTCGGCGCCGATACG
GCCGGCGACCGGGTGGACATCAAGTTCGAGGGCGTGCGGCGCGGTGGCCAGTGCAGCGTT
GCTCAT
PF02668
TauD
function
oxidoreductase activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
| rdfs:label |
"(2R)-2-ETHYL-1-HEXANESULFONIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object